4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide

C15H22N2O2S2 — CID 43102649

IUPAC4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
SMILESCC1CCCC(NS(=O)(=O)c2ccc(C(N)=S)cc2)C1C
InChIInChI=1S/C15H22N2O2S2/c1-10-4-3-5-14(11(10)2)17-21(18,19)13-8-6-12(7-9-13)15(16)20/h6-11,14,17H,3-5H2,1-2H3,(H2,16,20)
InChIKeyOAVWBLYUKRSJND-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.42
Rot. Bonds4

About 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide

4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide (PubChem CID 43102649) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
PubChem CID43102649
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
SMILESCC1CCCC(NS(=O)(=O)c2ccc(C(N)=S)cc2)C1C
InChIInChI=1S/C15H22N2O2S2/c1-10-4-3-5-14(11(10)2)17-21(18,19)13-8-6-12(7-9-13)15(16)20/h6-11,14,17H,3-5H2,1-2H3,(H2,16,20)
InChIKeyOAVWBLYUKRSJND-UHFFFAOYSA-N
XLogP2.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2,3-dimethylcyclohexyl)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

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
4-bromo-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11895768
4-cyano-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11928439
4-(difluoromethylsulfonyl)-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 42958006
4-(difluoromethylsulfonyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 98672836
3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate
CID 11916136
N-(2,3-dimethylcyclopentyl)-4-fluorobenzenesulfonamide
CID 64907614
4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 80704139
3-acetyl-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 43081984
6-chloro-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]pyridine-3-sulfonamide
CID 124835688
2-amino-N-(2,3-dimethylcyclohexyl)pyridine-4-sulfonamide
CID 55044375
4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 79871097

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide (CID 43102649) is 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide is CC1CCCC(NS(=O)(=O)c2ccc(C(N)=S)cc2)C1C.
What is the InChIKey of 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is OAVWBLYUKRSJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-10-4-3-5-14(11(10)2)17-21(18,19)13-8-6-12(7-9-13)15(16)20/h6-11,14,17H,3-5H2,1-2H3,(H2,16,20).
What are the key properties of 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 43102649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).