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3-[(4-Methylphenyl)sulfamoyl]benzenecarbothioamide

PubChem CID
4036959
Structure
3-[(4-Methylphenyl)sulfamoyl]benzenecarbothioamide_small.png
3-[(4-Methylphenyl)sulfamoyl]benzenecarbothioamide_3D_Structure.png
Molecular Formula
Synonyms
  • 56542-72-4
  • 3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
  • NSC221618
  • DTXSID30398684
  • AKOS009160101
Molecular Weight
306.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-[(4-Methylphenyl)sulfamoyl]benzenecarbothioamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C14H14N2O2S2/c1-10-5-7-12(8-6-10)16-20(17,18)13-4-2-3-11(9-13)14(15)19/h2-9,16H,1H3,(H2,15,19)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

VVPLVRPXSSRVAD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=S)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H14N2O2S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

56542-72-4

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 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
306.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
306.04967004 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
306.04967004 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
113 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
437
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
V. I. Cohen, Ferdowsi University, Mashhad, Iran
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. EPA DSSTox
    3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
    https://comptox.epa.gov/dashboard/DTXSID30398684
  3. SpectraBase
    m-(p-tolylsulfamoyl)thiobenzamide
    https://spectrabase.com/spectrum/C11OHLiiydr
    m-(p-TOLYLSULFAMOYL)THIOBENZAMIDE
    https://spectrabase.com/spectrum/CAlgMdcXDFE
  4. Wikidata
    3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
    https://www.wikidata.org/wiki/Q82200800
  5. PubChem
CONTENTS