2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide

C17H26N2S — CID 81277917

IUPAC2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide
SMILESCc1cc(NCCC2CCCC(C)C2)ccc1C(N)=S
InChIInChI=1S/C17H26N2S/c1-12-4-3-5-14(10-12)8-9-19-15-6-7-16(17(18)20)13(2)11-15/h6-7,11-12,14,19H,3-5,8-10H2,1-2H3,(H2,18,20)
InChIKeyBMTUBWZKIASJDB-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.26
Rot. Bonds5

About 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide

2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide (PubChem CID 81277917) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide
PubChem CID81277917
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide
SMILESCc1cc(NCCC2CCCC(C)C2)ccc1C(N)=S
InChIInChI=1S/C17H26N2S/c1-12-4-3-5-14(10-12)8-9-19-15-6-7-16(17(18)20)13(2)11-15/h6-7,11-12,14,19H,3-5,8-10H2,1-2H3,(H2,18,20)
InChIKeyBMTUBWZKIASJDB-UHFFFAOYSA-N
XLogP4.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]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

4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
CID 81276546
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
2-methyl-4-(2-piperidin-3-ylethylamino)benzamide
CID 81278418
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
CID 81276733
4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
CID 81277614
2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
4-[2-(3-methylcyclohexyl)ethylamino]pyridine-3-carboxamide
CID 133471325
4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81275873
4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81278583
2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515849

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide (CID 81277917) is 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide is Cc1cc(NCCC2CCCC(C)C2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide?
The InChIKey is BMTUBWZKIASJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-12-4-3-5-14(10-12)8-9-19-15-6-7-16(17(18)20)13(2)11-15/h6-7,11-12,14,19H,3-5,8-10H2,1-2H3,(H2,18,20).
What are the key properties of 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide?
2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide has a molecular weight of 290.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 81277917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).