2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide

C13H17ClN2O2S2 — CID 114546629

IUPAC2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C13H17ClN2O2S2/c1-8-2-3-9(6-8)16-20(17,18)10-4-5-11(13(15)19)12(14)7-10/h4-5,7-9,16H,2-3,6H2,1H3,(H2,15,19)
InChIKeyBXOKCPZGMXOTAV-UHFFFAOYSA-N
MW332.88 g/mol
LogP2.44
Rot. Bonds4

About 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide

2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide (PubChem CID 114546629) has the molecular formula C13H17ClN2O2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
PubChem CID114546629
Molecular FormulaC13H17ClN2O2S2
Molecular Weight332.88 g/mol
Exact Mass332.04
IUPAC Name2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C13H17ClN2O2S2/c1-8-2-3-9(6-8)16-20(17,18)10-4-5-11(13(15)19)12(14)7-10/h4-5,7-9,16H,2-3,6H2,1H3,(H2,15,19)
InChIKeyBXOKCPZGMXOTAV-UHFFFAOYSA-N
XLogP2.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 106920023
4-(aminomethyl)-3-chloro-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545500
3,4-dimethoxy-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545216
3-amino-4-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114542903
2-chloro-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43082280
3-bromo-4-chloro-N-(3-methylcyclohexyl)benzenesulfonamide
CID 106610863
3-fluoro-4-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545307
4-bromo-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545225
3-amino-4-methoxy-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114542864
methyl 4-[(4-aminocyclohexyl)sulfamoyl]-2-chlorobenzoate;hydrochloride
CID 119043406
3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
CID 113467242
2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 104828407

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide (CID 114546629) is 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide is CC1CCC(NS(=O)(=O)c2ccc(C(N)=S)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is BXOKCPZGMXOTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S2/c1-8-2-3-9(6-8)16-20(17,18)10-4-5-11(13(15)19)12(14)7-10/h4-5,7-9,16H,2-3,6H2,1H3,(H2,15,19).
What are the key properties of 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide?
2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 332.88 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 114546629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).