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N-Acetylthiourea

PubChem CID
2723593
Structure
N-Acetylthiourea_small.png
N-Acetylthiourea_3D_Structure.png
Molecular Formula
Synonyms
  • N-Acetylthiourea
  • Acetylthiourea
  • 591-08-2
  • 1-Acetylthiourea
  • 1-ACETYL-2-THIOUREA
Molecular Weight
118.16 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-11
Description
1-acetyl-2-thiourea is a white crystalline solid. Noncombustible, but decomposes with heating.
N-acetylthiourea is a member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by an acetyl group. It is a member of acetamides and a member of thioureas. It is functionally related to a thiourea.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-Acetylthiourea.png

1.2 3D Conformer

1.3 Crystal Structures

COD records with this CID as component

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-carbamothioylacetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C3H6N2OS/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

IPCRBOOJBPETMF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=O)NC(=S)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C3H6N2OS
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

591-08-2

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 UN Number

2.3.5 ChEBI ID

2.3.6 ChEMBL ID

2.3.7 DSSTox Substance ID

2.3.8 Nikkaji Number

2.3.9 NSC Number

2.3.10 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 1-acetylthiourea
  • acetylthiourea
  • acetylthiourea sodium salt
  • N-acetylthiourea

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
118.16 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
118.02008399 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
118.02008399 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
87.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
7
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
101
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

1-acetyl-2-thiourea is a white crystalline solid. Noncombustible, but decomposes with heating.
White solid; [CAMEO] White crystalline solid; [Alfa Aesar MSDS]

3.2.2 Color / Form

PRISMS FROM WATER; RHOMBIC CRYSTALS FROM ALCOHOL
Lide, D.R. (ed). CRC Handbook of Chemistry and Physics. 72nd ed. Boca Raton, FL: CRC Press, 1991-1992., p. 3-485

3.2.3 Melting Point

329 to 336 °F (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
165 °C
Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-3

3.2.4 Solubility

SOL IN DILUTE SODIUM HYDROXIDE, HOT WATER; SLIGHTLY SOL IN WATER, ETHER
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-537
Slightly soluble in water and ethyl ether; soluble in ethanol.
Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-3

3.2.5 Vapor Pressure

0.000372 [mmHg]

3.2.6 Decomposition

When heated to decomposition it emits very toxic fumes of /nitrogen oxides and sulfur oxides/.
Lewis, R.J. Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold, 1996., p. 49

3.3 SpringerMaterials Properties

3.4 Chemical Classes

Nitrogen Compounds -> Thiourea Compounds

4 Spectral Information

4.1 1D NMR Spectra

1 of 2
1D NMR Spectra
NMR: 9357 (Sadtler Research Laboratories Spectral Collection)
2 of 2
1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
BRUKER AC-300
Source of Sample
Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan
Copyright
Copyright © 1991-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Varian A-60
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

1 of 2
Source of Sample
Chem Service, Inc., West Chester, Pennsylvania
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
Varian XL-100
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
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4.1.3 15N NMR Spectra

Instrument Name
Bruker WP-60
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 5
View All
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-D-3000
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

43 99.99

118 90.97

76 53.72

60 14.66

42 10.11

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 5
View All
NIST Number
230109
Library
Main library
Total Peaks
73
m/z Top Peak
43
m/z 2nd Highest
118
m/z 3rd Highest
76
Thumbnail
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4.2.2 Other MS

Authors
FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
Instrument
JEOL JMS-D-3000
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks

43 999

118 910

76 537

60 147

42 101

Thumbnail
Thumbnail
License
CC BY-NC-SA

4.3 UV Spectra

UV: 11381 (Sadtler Research Laboratories Spectral Collection)
Weast, R.C. and M.J. Astle. CRC Handbook of Data on Organic Compounds. Volumes I and II. Boca Raton, FL: CRC Press Inc. 1985., p. V2 353

4.3.1 UV-VIS Spectra

1 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.4 IR Spectra

IR Spectra
IR: 4614 (Sadtler Research Laboratories IR Grating Collection)

4.4.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.4.2 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
A22858
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.5 Other Spectra

SADTLER REF NUMBER: 28912 (IR, PRISM)
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-537

6 Chemical Vendors

7 Use and Manufacturing

7.1 Uses

Sources/Uses
Not manufactured or used as an industrial end-product in the US; [HSDB] One manufacturer in the US (as of 1990); [EPA]

7.1.1 Use Classification

Hazard Classes and Categories ->

7.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Acetamide, N-(aminothioxomethyl)-: ACTIVE
1-Acetyl-2-thiourea is not manufactured or used as an end-product industrially in the USA.
USEPA; The Verification of the Production of 41 Chemicals, EPA Contract No.68-02-4209 Washington, DC: USEPA,TRDB-OTS (1986)

8 Identification

8.1 Analytic Laboratory Methods

EPA Method 8250. Packed Column Gas Chromatography/Mass Spectrometry Technique for the determination of semivolatile organic compounds in extracts prepared from all types of solid waste matrices, soil, and groundwater. This method is applicable to quantify most neutral, acidic, and basic organic compounds that are soluble in methylene chloride and capable of being eluted with derivatization as sharp peaks from a gas chromatographic packed column. Under the prescribed conditions, 1-acetyl-2-thiourea detection limit has not been determined. Precision and method accuracy were found to be directly related to the concentration of the analyte and essentially independent of the sample matrix.
USEPA/Office of Solid Waste (OSW); Test Methods for Evaluating Solid Waste, Physical/Chemical Methods SW846 Methods (1986)
EPA Method 8270B-W. Determination Semivolatile Organic compounds by Gas Chromatography/Mass Spectrometry (GC/MS): Capillary Column Technique. This method is applicable to all types of waters. The estimated quantitation limit is reported to be 1000 ug/l.
USEPA/Office of Solid Waste (OSW); Test Methods for Evaluating Solid Waste, Physical/ Chemical Methods, SW-846, 3rd Edition, Final Update II, September (1994)
EPA Method 8270B-S. Determination Semivolatile Organic Compounds by Gas Chromatography/Mass Spectrometry (GC/MS): Capillary Column Technique. This method is applicable to all types of solid waste matrices and soils. Detection limits are not specified.
USEPA/Office of Solid Waste (OSW); Test Methods for Evaluating Solid Waste, Physical/ Chemical Methods, SW-846, 3rd Edition, Final Update II, September (1994)
SFSAS_29. Extraction and Analysis of Organics in Biological Tissue. Detection limit= 2.000 mg/kg.
USEPA; EMMI. EPA's Environmental Monitoring Methods Index. Version 1.1. PC# 4082. Rockville, MD: Government Institutes (1997)

9 Safety and Hazards

9.1 Hazards Identification

9.1.1 GHS Classification

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes

P264, P270, P301+P316, P321, P330, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 56 reports by companies from 3 notifications to the ECHA C&L Inventory.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

9.1.2 Hazard Classes and Categories

Acute Tox. 2 (100%)

9.1.3 Health Hazards

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)

9.1.4 Fire Hazards

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. For electric vehicles or equipment, ERG Guide 147 (lithium ion or sodium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. (ERG, 2024)

9.1.5 Hazards Summary

An irritant; [Alfa Aesar MSDS]

9.1.6 EPA Hazardous Waste Number

P002; An acute hazardous waste when a discarded commercial chemical product or manufacturing chemical intermediate or an off-specification commercial chemical product or a manufacturing chemical intermediate.

9.2 First Aid Measures

9.2.1 First Aid

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.

INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. IMMEDIATELY call a physician and be prepared to transport the victim to a hospital even if no symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.

INGESTION: If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Generally, the induction of vomiting is NOT recommended outside of a physician's care due to the risk of aspirating the chemical into the victim's lungs. However, if the victim is conscious and not convulsing and if medical help is not readily available, consider the risk of inducing vomiting because of the high toxicity of the chemical ingested. Ipecac syrup or salt water may be used in such an emergency. IMMEDIATELY transport the victim to a hospital. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

9.3 Fire Fighting

This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

9.4 Accidental Release Measures

9.4.1 Isolation and Evacuation

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.

SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.

FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

9.4.2 Disposal Methods

Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number P002, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
40 CFR 240-280, 300-306, 702-799 (7/1/96)
A potential candidate for liquid injection incineration at a temperature range of 650 to 1600 °C and a residence time of 0.1 to 2 seconds. A potential candidate for rotary kiln incineration at a temperature range of 820 to 1600 °C and residence times of seconds for liquids and gases, and hours for solids. A potential candidate for fluidized bed incineration at a temperature range of 450 to 980 °C and residence times of seconds for liquids and gases, and longer for solids.
USEPA; Engineering Handbook for Hazardous Waste Incineration p.3-8 (1981) EPA 68-03-3025

9.5 Handling and Storage

9.5.1 Nonfire Spill Response

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

STORAGE PRECAUTIONS: You should keep this material in a tightly-closed container under an inert atmosphere, and store it in a freezer. (NTP, 1992)

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

9.6 Exposure Control and Personal Protection

9.6.1 Personal Protective Equipment (PPE)

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter).

RECOMMENDED GLOVE MATERIALS: Permeation data indicate that Viton gloves may provide protection to contact with this compound. Viton over latex gloves is recommended. However, if this chemical makes direct contact with your gloves, or if a tear, hole or puncture develops, remove them at once. (NTP, 1992)

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

9.7 Stability and Reactivity

9.7.1 Air and Water Reactions

Slightly soluble in water, soluble in hot water. Hydrolysis occurs rapidly with strong acid/base media.

9.7.2 Reactive Group

Amides and Imides

Sulfides, Organic

Reducing Agents, Weak

9.7.3 Reactivity Profile

1-ACETYL-2-THIOUREA is incompatible with strong oxidizing agents, strong acids and strong bases. Decomposes when heated to give toxic oxides of sulfur and nitrogen.

9.8 Transport Information

9.8.1 DOT Label

Poison

9.9 Regulatory Information

New Zealand EPA Inventory of Chemical Status
1-Acetylthiourea: Does not have an individual approval but may be used under an appropriate group standard

9.9.1 CERCLA Reportable Quantities

Persons in charge of vessels or facilities are required to notify the National Response Center (NRC) immediately, when there is a release of this designated hazardous substance, in an amount equal to or greater than its reportable quantity of 1000 lb or 454 kg. The toll free number of the NRC is (800) 424-8802; In the Washington D.C. metropolitan area (202) 426-2675. The rule for determining when notification is required is stated in 40 CFR 302.4 (section IV. D.3.b).
40 CFR 302.4 (7/1/99)

9.9.2 TSCA Requirements

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Acetamide, N-(aminothioxomethyl)- is included on this list.
40 CFR 716.120 (7/1/99)

9.9.3 RCRA Requirements

P002; As stipulated in 40 CFR 261.33, when 1-acetyl-2-thiourea, as a commercial chemical product or manufacturing chemical intermediate or an off-specification commercial chemical product or a manufacturing chemical intermediate, becomes a waste, it must be managed according to federal and/or state hazardous waste regulations. Also defined as a hazardous waste is any container or inner liner used to hold this waste or any residue, contaminated soil, water, or other debris resulting from the cleanup of a spill, into water or on dry land, of this waste. Generators of small quantities of this waste may qualify for partial exclusion from hazardous waste regulations (40 CFR 261.5(e)).
40 CFR 261.33 (7/1/99)

10 Toxicity

10.1 Toxicological Information

10.1.1 Acute Effects

10.1.2 Antidote and Emergency Treatment

Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patent can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . Cover skin burns with dry sterile dressings after decontamination ... . /SRP: Organic bases/amines and related compounds/
Bronstein, A.C., P.L. Currance; Emergency Care for Hazardous Materials Exposure. 2nd ed. St. Louis, MO. Mosby Lifeline. 1994., p. 168
Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious or has severe pulmonary edema. Positive-pressure ventilation techniques with a bag-valve-mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W TKO /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Administer 1% solution methylene blue if patient is symptomatic with severe hypoxia, cyanosis, and cardiac compromise not responding to oxygen. ... . Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. If patient is unresponsive to these measures, vasopressors may be helpful. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /SRP: Organic bases/amines and related compounds/
Bronstein, A.C., P.L. Currance; Emergency Care for Hazardous Materials Exposure. 2nd ed. St. Louis, MO. Mosby Lifeline. 1994., p. 169

10.1.3 Human Toxicity Excerpts

In the manufacture of rubber, irritant contact dermatitis may occur from a variety of acids, alkalis, detergents, and solvents used in the process. Allergic contact dermatitis occurs not infrequently and is almost always due to an organic accelerator or antioxidant. While the list of potential sensitizing accelerators and antioxidants is enormous, common allergens include ... thioureas. /Thioureas/
Zenz, C., O.B. Dickerson, E.P. Horvath. Occupational Medicine. 3rd ed. St. Louis, MO., 1994, p. 106

10.1.4 Non-Human Toxicity Excerpts

AMONG THE 10 THIOAMIDES TESTED IN VIVO, THIOACETAMIDE & ACYLTHIOUREAS HAVING LESS THAN 10 ATOMS IN THE ACYL GROUP INCREASED ORNITHINE DECARBOXYLASE ACTIVITY IN THE LIVER OF NORMAL & ADRENALECTOMIZED RATS.
ONO M ET AL; BIOCHIM BIOPHYS ACTA 304 (2): 495-504 (1973)

10.1.5 Non-Human Toxicity Values

LD50 Rat oral 50 mg/kg
Lewis, R.J. Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold, 1996., p. 49
LD50 Mouse ip 100 mg/kg
Lewis, R.J. Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold, 1996., p. 49

10.2 Ecological Information

10.2.1 Environmental Fate / Exposure Summary

1-Acetyl-2-thiourea is not manufactured or used as an end-product industrially in the US. If released to air, an estimated vapor pressure of 3.7X10-4 mm Hg at 25 °C indicates 1-acetyl-2-thiourea will exist solely in the vapor phase in the ambient atmosphere. Vapor-phase 1-acetyl-2-thiourea will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 10 hours. 1-Acetyl-2-thiourea absorbs UV light in the environmental spectrum; although the absorbance is relatively weak, there may be a potential for direct photolysis in the environment. If released to soil, 1-acetyl-2-thiourea is expected to have very high mobility based upon an estimated Koc of 22. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 2.6X10-11 atm-cu m/mole. No data are available regarding biodegradation in soil. If released into water, 1-acetyl-2-thiourea is not expected to adsorb to suspended solids and sediment in water based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 3.2 suggests the potential for bioconcentration in aquatic organisms is low. 1-Acetyl-2-thiourea has experimentally measured hydrolysis rate constants of 4.7X10-9, 7.1X10-5 and 4.2X10-4 L/mole-sec at pH values of 7, 9.65 and 11, respectively; these rate constants correspond to half-lives of 4.6 years, 2.7 hours and 0.46 hours, respectively. There are no data which suggests the general population is exposed to 1-acetyl-2-thiourea. (SRC)

10.2.2 Artificial Pollution Sources

1-Acetyl-2-thiourea is not manufactured or used as an end-product industrially in the USA.
USEPA; The Verification of the Production of 41 Chemicals, EPA Contract No.68-02-4209 Washington, DC: USEPA,TRDB-OTS (1986)

10.2.3 Environmental Fate

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 22(SRC), determined from a structure estimation method(2), indicates that 1-acetyl-2-thiourea is expected to have very high mobility in soil(SRC). Volatilization of 1-acetyl-2-thiourea from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.6X10-11 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 1-Acetyl-2-thiourea is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.7X10-4 mm Hg(SRC), determined from a fragment constant method(4).
(1) Swann RL et al; Res Rev 85: 17-28 (1983)
(2) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992)
(3) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991)
(4) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 22(SRC), determined from an estimation method(2), indicates that 1-acetyl-2-thiourea is not expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 2.6X10-11 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3.2(SRC), from an estimated log Kow of -0.27(6), suggests the potential for bioconcentration in aquatic organisms is low.
(1) Swann RL et al; Res Rev 85: 17-28 (1983)
(2) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992)
(3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9, 15-1 to 15-29 (1990)
(4) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991)
(5) Franke C et al; Chemosphere 29: 1501-14 (1994)
(6) Meylan WM, Howard PH; J Pharm Sci 84: 83-92 (1995)
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-acetyl-2-thiourea, which has an estimated vapor pressure of 3.7X10-4 mm Hg at 25 °C(2), is expected to exist solely in the vapor phase in the ambient atmosphere. Vapor-phase 1-acetyl-2-thiourea is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 10 hours(SRC), calculated from its rate constant of 3.8X10-11 cu cm/molecule-sec at 25 °C, determined using a structure estimation method(3). 1-Acetyl-2-thiourea (in a methanol solvent) absorbs UV light in the region between 290-330 nm(4); although the absorbance is relatively weak, there may be a potential for direct photolysis in the environment(SRC).
(1) Bidleman TF; Environ Sci Technol 22: 361-367 (1988)
(2) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)
(3) Meylan WM, Howard PH; Chemosphere 26: 2293-99 (1993)
(4) Sadtler; 11381 UV, Philadelphia, PA: Sadtler Res Lab (1966)

10.2.4 Environmental Abiotic Degradation

The rate constant for the vapor-phase reaction of 1-acetyl-2-thiourea with photochemically-produced hydroxyl radicals has been estimated as 3.8X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 10 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 1-Acetyl-2-thiourea has experimentally measured hydrolysis rate constants of 4.7X10-9 and 4.2X10-4 L/mole-sec at pH values of 7 and 11, respectively(2); and 7.1X10-5 L/mole-sec at a pH of 9.65(3). These rate constants correspond to half-lives of 4.6 years(2), 2.7 hours(SRC) and 0.46 hours(SRC) at pH values of 7, 9.65 and 11, respectively. The aqueous hydrolysis products of 1-acetyl-2-thiourea are acetic acid and thiourea(3). 1-Acetyl-2-thiourea (in a methanol solvent) absorbs UV light in the region between 290-330 nm(4); although the absorbance is relatively weak, there may be a potential for direct photolysis in the environment(SRC).
(1) Meylan WM, Howard PH; Chemosphere 26: 2293-99 (1993)
(2) Ellington JJ; Hydrolysis Rate Constants for Enhancing Property- Reactivity Relationships. USEPA/600/3-89/063 (1989)
(3) Congdon WI, Edward JT; Can J Chem 52: 697-701 (1974)
(4) Sadtler; 11381 UV, Philadelphia, PA: Sadtler Res Lab (1966)

10.2.5 Environmental Bioconcentration

An estimated BCF of 3.2 was calculated for 1-acetyl-2-thiourea(SRC), using an estimated log Kow of -0.27(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low.
(1) Meylan WM, Howard PH; J Pharm Sci 84: 83-92 (1995)
(2) Meylan WM et al; Environ Toxicol Chem 18: 664-72 (1999)
(3) Franke C et al; Chemosphere 29: 1501-14 (1994)

10.2.6 Soil Adsorption / Mobility

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1-acetyl-2-thiourea can be estimated to be 22(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-acetyl-2-thiourea is expected to have very high mobility in soil.
(1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992)
(2) Swann RL et al; Res Rev 85: 17-28 (1983)

10.2.7 Volatilization from Water / Soil

The Henry's Law constant for 1-acetyl-2-thiourea is estimated as 2.6X10-11 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-acetyl-2-thiourea is expected to be essentially nonvolatile(2). 1-Acetyl-2-thiourea is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.7X10-4 mm Hg(3).
(1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991)
(2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
(3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)

10.2.8 Probable Routes of Human Exposure

There are no data available which suggest that the general population is exposed to 1-acetyl-2-thiourea. (SRC)

11 Literature

11.1 Consolidated References

11.2 NLM Curated PubMed Citations

11.3 Springer Nature References

11.4 Thieme References

11.5 Wiley References

11.6 Chemical Co-Occurrences in Literature

11.7 Chemical-Gene Co-Occurrences in Literature

11.8 Chemical-Disease Co-Occurrences in Literature

12 Patents

12.1 Depositor-Supplied Patent Identifiers

12.2 WIPO PATENTSCOPE

12.3 Chemical Co-Occurrences in Patents

12.4 Chemical-Disease Co-Occurrences in Patents

12.5 Chemical-Gene Co-Occurrences in Patents

13 Biological Test Results

13.1 BioAssay Results

14 Classification

14.1 MeSH Tree

14.2 ChEBI Ontology

14.3 ChemIDplus

14.4 CAMEO Chemicals

14.5 ChEMBL Target Tree

14.6 UN GHS Classification

14.7 NORMAN Suspect List Exchange Classification

14.8 EPA DSSTox Classification

14.9 EPA TSCA and CDR Classification

14.10 EPA Substance Registry Services Tree

14.11 MolGenie Organic Chemistry Ontology

15 Information Sources

  1. CAMEO Chemicals
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    https://cameochemicals.noaa.gov/help/reference/terms_and_conditions.htm?d_f=false
    CAMEO Chemical Reactivity Classification
    https://cameochemicals.noaa.gov/browse/react
  2. CAS Common Chemistry
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  3. ChemIDplus
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  5. EPA Chemicals under the TSCA
    Acetamide, N-(aminothioxomethyl)-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  6. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  7. European Chemicals Agency (ECHA)
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  8. FDA Global Substance Registration System (GSRS)
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    https://www.fda.gov/about-fda/about-website/website-policies#linking
  9. Hazardous Substances Data Bank (HSDB)
  10. New Zealand Environmental Protection Authority (EPA)
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    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  11. NJDOH RTK Hazardous Substance List
  12. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
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    https://haz-map.com/About
  13. ChEBI
  14. ChEMBL
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    http://www.ebi.ac.uk/Information/termsofuse.html
  15. Crystallography Open Database (COD)
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    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  16. NMRShiftDB
  17. Japan Chemical Substance Dictionary (Nikkaji)
  18. MassBank Europe
  19. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  20. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Acetamide, N-(aminothioxomethyl)-
    http://www.nist.gov/srd/nist1a.cfm
  21. SpectraBase
    ACETAMIDE, N-(AMINOTHIOXOMETHYL)-
    https://spectrabase.com/spectrum/KLofLfMrdrW
  22. Springer Nature
  23. SpringerMaterials
  24. Thieme Chemistry
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    https://creativecommons.org/licenses/by-nc-nd/4.0/
  25. Wikidata
  26. Wiley
  27. PubChem
  28. Medical Subject Headings (MeSH)
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    https://www.nlm.nih.gov/copyright.html
  29. GHS Classification (UNECE)
  30. NORMAN Suspect List Exchange
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    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  31. EPA Substance Registry Services
  32. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  33. PATENTSCOPE (WIPO)
CONTENTS