4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide

C21H33N3S — CID 92696989

IUPAC4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(N(C)[C@H]3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3S/c1-16-8-10-18(11-9-16)22-21(25)24-14-12-19(13-15-24)23(3)20-7-5-4-6-17(20)2/h8-11,17,19-20H,4-7,12-15H2,1-3H3,(H,22,25)/t17-,20+/m1/s1
InChIKeyWWAQWSNTMGGDDV-XLIONFOSSA-N
MW359.58 g/mol
LogP4.67
Rot. Bonds3

About 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide

4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide (PubChem CID 92696989) has the molecular formula C21H33N3S and a molecular weight of 359.58 g/mol. Its IUPAC name is 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide
PubChem CID92696989
Molecular FormulaC21H33N3S
Molecular Weight359.58 g/mol
Exact Mass359.24
IUPAC Name4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(N(C)[C@H]3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3S/c1-16-8-10-18(11-9-16)22-21(25)24-14-12-19(13-15-24)23(3)20-7-5-4-6-17(20)2/h8-11,17,19-20H,4-7,12-15H2,1-3H3,(H,22,25)/t17-,20+/m1/s1
InChIKeyWWAQWSNTMGGDDV-XLIONFOSSA-N
XLogP4.67
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696980
N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696986
4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
CID 4564967
4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 4564981
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
4-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4668355
N-(2-chlorophenyl)-4-[cyclohexyl(methyl)amino]piperidine-1-carbothioamide
CID 5216672
(4aS,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657632
(4aR,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657629
4-[methyl-(2-methylcyclohexyl)amino]cyclohexan-1-ol
CID 114762511
1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076522

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide (CID 92696989) is 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCC(N(C)[C@H]3CCCC[C@H]3C)CC2)cc1.
What is the InChIKey of 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide?
The InChIKey is WWAQWSNTMGGDDV-XLIONFOSSA-N. The full InChI is InChI=1S/C21H33N3S/c1-16-8-10-18(11-9-16)22-21(25)24-14-12-19(13-15-24)23(3)20-7-5-4-6-17(20)2/h8-11,17,19-20H,4-7,12-15H2,1-3H3,(H,22,25)/t17-,20+/m1/s1.
What are the key properties of 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide?
4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide has a molecular weight of 359.58 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 92696989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).