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1-Cyclohexyl-3-(3,4-dichlorophenyl)thiourea

PubChem CID
773317
Structure
1-Cyclohexyl-3-(3,4-dichlorophenyl)thiourea_small.png
1-Cyclohexyl-3-(3,4-dichlorophenyl)thiourea_3D_Structure.png
Molecular Formula
Synonyms
  • 1-cyclohexyl-3-(3,4-dichlorophenyl)thiourea
  • N-cyclohexyl-N'-(3,4-dichlorophenyl)thiourea
  • SMR000193763
  • MLS000571751
  • CHEMBL1573956
Molecular Weight
303.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-08
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Cyclohexyl-3-(3,4-dichlorophenyl)thiourea.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyclohexyl-3-(3,4-dichlorophenyl)thiourea
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C13H16Cl2N2S/c14-11-7-6-10(8-12(11)15)17-13(18)16-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,16,17,18)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ZOQUZJUDOXNLBG-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1CCC(CC1)NC(=S)NC2=CC(=C(C=C2)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H16Cl2N2S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
303.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
5.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
302.0411251 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
302.0411251 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
56.2 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
282
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

4 Spectral Information

4.1 IR Spectra

4.1.1 FTIR Spectra

Instrument Name
Bruker IFS 112
Technique
KBr-Pellet
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

7.4 Chemical-Gene Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. SpectraBase
    Thiourea, N-cyclohexyl-N'-(3,4-dichlorophenyl)-
    https://spectrabase.com/spectrum/AYWKd3loWga
  3. Wikidata
    1-cyclohexyl-3-(3,4-dichlorophenyl)thiourea
    https://www.wikidata.org/wiki/Q107833411
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS