4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide

C16H24N2S — CID 81277614

IUPAC4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC2CC(C)CC(C)C2)ccc1C(N)=S
InChIInChI=1S/C16H24N2S/c1-10-6-11(2)8-14(7-10)18-13-4-5-15(16(17)19)12(3)9-13/h4-5,9-11,14,18H,6-8H2,1-3H3,(H2,17,19)
InChIKeyCDEFGTGXUQSDKN-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.87
Rot. Bonds3

About 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide

4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide (PubChem CID 81277614) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
PubChem CID81277614
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC2CC(C)CC(C)C2)ccc1C(N)=S
InChIInChI=1S/C16H24N2S/c1-10-6-11(2)8-14(7-10)18-13-4-5-15(16(17)19)12(3)9-13/h4-5,9-11,14,18H,6-8H2,1-3H3,(H2,17,19)
InChIKeyCDEFGTGXUQSDKN-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide 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-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide
CID 81277919
2-chloro-5-[(3,5-dimethylcyclohexyl)amino]benzamide
CID 64751160
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
CID 107929277
3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80511571
2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 113295793
2-methyl-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541219
2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 81277917
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
4-(azetidin-3-ylamino)-2-methylbenzamide
CID 81279115

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide (CID 81277614) is 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide is Cc1cc(NC2CC(C)CC(C)C2)ccc1C(N)=S.
What is the InChIKey of 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is CDEFGTGXUQSDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-10-6-11(2)8-14(7-10)18-13-4-5-15(16(17)19)12(3)9-13/h4-5,9-11,14,18H,6-8H2,1-3H3,(H2,17,19).
What are the key properties of 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide?
4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81277614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).