3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide

C14H14N2O2S2 — CID 29047104

IUPAC3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(N)=S)c2)cc1
InChIInChI=1S/C14H14N2O2S2/c1-10-5-7-13(8-6-10)20(17,18)16-12-4-2-3-11(9-12)14(15)19/h2-9,16H,1H3,(H2,15,19)
InChIKeyOAORHQWHHYUDDM-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.43
Rot. Bonds4

About 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide

3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 29047104) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
PubChem CID29047104
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(N)=S)c2)cc1
InChIInChI=1S/C14H14N2O2S2/c1-10-5-7-13(8-6-10)20(17,18)16-12-4-2-3-11(9-12)14(15)19/h2-9,16H,1H3,(H2,15,19)
InChIKeyOAORHQWHHYUDDM-UHFFFAOYSA-N
XLogP2.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide
CID 29298153
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583693
3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
CID 54937180
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812524
3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 54930241
4-[(4-methylphenyl)sulfonylamino]benzamide
CID 837332
N-(4-acetylphenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 7542008
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 1287289
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 79044434

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide (CID 29047104) is 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(N)=S)c2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is OAORHQWHHYUDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-10-5-7-13(8-6-10)20(17,18)16-12-4-2-3-11(9-12)14(15)19/h2-9,16H,1H3,(H2,15,19).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide?
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide has a molecular weight of 306.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 29047104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).