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7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate

PubChem CID
127043
Structure
7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate_small.png
7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate_3D_Structure.png
Molecular Formula
Synonyms
  • 147611-81-2
  • Dbd-ncs
  • 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
  • 4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole
  • 7-isothiocyanato-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Molecular Weight
284.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-isothiocyanato-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9H8N4O3S2/c1-13(2)18(14,15)7-4-3-6(10-5-17)8-9(7)12-16-11-8/h3-4H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N=C=S
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H8N4O3S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

147611-81-2

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 7-N,N-dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
  • DBD-NCS

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
284.00378248 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
284.00378248 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
129 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
455
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)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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

ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

6.1.2 Hazard Classes and Categories

Skin Irrit. 2 (100%)

Eye Irrit. 2 (100%)

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Springer Nature References

7.4 Chemical Co-Occurrences in Literature

7.5 Chemical-Gene Co-Occurrences in Literature

7.6 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Classification

9.1 MeSH Tree

9.2 ChemIDplus

9.3 UN GHS Classification

9.4 EPA DSSTox Classification

9.5 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChemIDplus
    7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0147611812
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
    https://comptox.epa.gov/dashboard/DTXSID00163760
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    DBD-NCS [=4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole] [for HPLC Labeling and Edman Degradation]
    https://echa.europa.eu/substance-information/-/substanceinfo/100.202.303
    DBD-NCS [=4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole] [for HPLC Labeling and Edman Degradation] (EC: 677-148-3)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/207235
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. Springer Nature
  6. Wikidata
    7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
    https://www.wikidata.org/wiki/Q83032759
  7. PubChem
  8. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    7-N,N-dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
    https://www.ncbi.nlm.nih.gov/mesh/67079705
  9. GHS Classification (UNECE)
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
CONTENTS