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

C22H35N3S — CID 92696986

IUPACN-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(N(C)[C@@H]3CCCC[C@H]3C)CC2)c(C)c1
InChIInChI=1S/C22H35N3S/c1-16-9-10-20(18(3)15-16)23-22(26)25-13-11-19(12-14-25)24(4)21-8-6-5-7-17(21)2/h9-10,15,17,19,21H,5-8,11-14H2,1-4H3,(H,23,26)/t17-,21-/m1/s1
InChIKeyYYOPNVHKWFFAIH-DYESRHJHSA-N
MW373.61 g/mol
LogP4.98
Rot. Bonds3

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

N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide (PubChem CID 92696986) has the molecular formula C22H35N3S and a molecular weight of 373.61 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
PubChem CID92696986
Molecular FormulaC22H35N3S
Molecular Weight373.61 g/mol
Exact Mass373.26
IUPAC NameN-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(N(C)[C@@H]3CCCC[C@H]3C)CC2)c(C)c1
InChIInChI=1S/C22H35N3S/c1-16-9-10-20(18(3)15-16)23-22(26)25-13-11-19(12-14-25)24(4)21-8-6-5-7-17(21)2/h9-10,15,17,19,21H,5-8,11-14H2,1-4H3,(H,23,26)/t17-,21-/m1/s1
InChIKeyYYOPNVHKWFFAIH-DYESRHJHSA-N
XLogP4.98
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 54.98
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

4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 4564981
4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
CID 4564967
4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 92696989
N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696980
cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4250840
N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 1297591
N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide
CID 19654847
4-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
N-(2-chlorophenyl)-4-[cyclohexyl(methyl)amino]piperidine-1-carbothioamide
CID 5216672
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,4-dimethylphenyl)piperidine-1-carbothioamide
CID 1430289
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4668355
N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide
CID 2796046

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide (CID 92696986) is N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCC(N(C)[C@@H]3CCCC[C@H]3C)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide?
The InChIKey is YYOPNVHKWFFAIH-DYESRHJHSA-N. The full InChI is InChI=1S/C22H35N3S/c1-16-9-10-20(18(3)15-16)23-22(26)25-13-11-19(12-14-25)24(4)21-8-6-5-7-17(21)2/h9-10,15,17,19,21H,5-8,11-14H2,1-4H3,(H,23,26)/t17-,21-/m1/s1.
What are the key properties of N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide?
N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide has a molecular weight of 373.61 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide is sourced from PubChem (CID 92696986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).