4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide

C14H13ClN2O2S2 — CID 80695158

IUPAC4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(N)=S)ccc2Cl)cc1
InChIInChI=1S/C14H13ClN2O2S2/c1-9-2-5-11(6-3-9)17-21(18,19)13-8-10(14(16)20)4-7-12(13)15/h2-8,17H,1H3,(H2,16,20)
InChIKeyDWXBRMJDNUMXKI-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.08
Rot. Bonds4

About 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide

4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 80695158) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
PubChem CID80695158
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(N)=S)ccc2Cl)cc1
InChIInChI=1S/C14H13ClN2O2S2/c1-9-2-5-11(6-3-9)17-21(18,19)13-8-10(14(16)20)4-7-12(13)15/h2-8,17H,1H3,(H2,16,20)
InChIKeyDWXBRMJDNUMXKI-UHFFFAOYSA-N
XLogP3.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.08
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

4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028
4-chloro-N-(3,5-dimethylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 5006992
4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 80695700
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 1266797
5-(azepane-1-carbonyl)-2-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 1266192
ethyl 2-chloro-5-[[4-chloro-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 92672233
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583
4-chloro-3-[(4-methylphenyl)sulfamoyl]-N-[(1R)-1-phenylethyl]benzamide
CID 1263190
4-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 92675230
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
4-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 43915395

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide (CID 80695158) is 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide is Cc1ccc(NS(=O)(=O)c2cc(C(N)=S)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is DWXBRMJDNUMXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-9-2-5-11(6-3-9)17-21(18,19)13-8-10(14(16)20)4-7-12(13)15/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide?
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 340.86 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 80695158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).