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

C13H17ClN2O2S2 — CID 80704139

IUPAC4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
SMILESCC1CCCC1NS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C13H17ClN2O2S2/c1-8-3-2-4-11(8)16-20(17,18)12-7-9(13(15)19)5-6-10(12)14/h5-8,11,16H,2-4H2,1H3,(H2,15,19)
InChIKeyHYCBOQYGYTXMHD-UHFFFAOYSA-N
MW332.88 g/mol
LogP2.44
Rot. Bonds4

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

4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide (PubChem CID 80704139) has the molecular formula C13H17ClN2O2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
PubChem CID80704139
Molecular FormulaC13H17ClN2O2S2
Molecular Weight332.88 g/mol
Exact Mass332.04
IUPAC Name4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
SMILESCC1CCCC1NS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C13H17ClN2O2S2/c1-8-3-2-4-11(8)16-20(17,18)12-7-9(13(15)19)5-6-10(12)14/h5-8,11,16H,2-4H2,1H3,(H2,15,19)
InChIKeyHYCBOQYGYTXMHD-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'}

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Related Compounds

4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
CID 104967504
4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80694225
2,4,5-trichloro-N-(2-methylcyclohexyl)benzenesulfonamide
CID 19681997
3-[(2-methylcyclopentyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597307
4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 43102649
4-bromo-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281568
4-fluoro-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281293
4-methyl-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63277680
3-amino-4-chloro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 63277688
3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55181997
4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106998093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide (CID 80704139) is 4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide is CC1CCCC1NS(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is HYCBOQYGYTXMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S2/c1-8-3-2-4-11(8)16-20(17,18)12-7-9(13(15)19)5-6-10(12)14/h5-8,11,16H,2-4H2,1H3,(H2,15,19).
What are the key properties of 4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide?
4-chloro-3-[(2-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 4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 80704139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).