4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide

C23H37N3S — CID 4564967

IUPAC4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
SMILESCc1cc(C)c(NC(=S)N2CCC(N(C)C3CCCCC3C)CC2)c(C)c1
InChIInChI=1S/C23H37N3S/c1-16-14-18(3)22(19(4)15-16)24-23(27)26-12-10-20(11-13-26)25(5)21-9-7-6-8-17(21)2/h14-15,17,20-21H,6-13H2,1-5H3,(H,24,27)
InChIKeyLALVAULETQZLKL-UHFFFAOYSA-N
MW387.64 g/mol
LogP5.28
Rot. Bonds3

About 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide

4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide (PubChem CID 4564967) has the molecular formula C23H37N3S and a molecular weight of 387.64 g/mol. Its IUPAC name is 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
PubChem CID4564967
Molecular FormulaC23H37N3S
Molecular Weight387.64 g/mol
Exact Mass387.27
IUPAC Name4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
SMILESCc1cc(C)c(NC(=S)N2CCC(N(C)C3CCCCC3C)CC2)c(C)c1
InChIInChI=1S/C23H37N3S/c1-16-14-18(3)22(19(4)15-16)24-23(27)26-12-10-20(11-13-26)25(5)21-9-7-6-8-17(21)2/h14-15,17,20-21H,6-13H2,1-5H3,(H,24,27)
InChIKeyLALVAULETQZLKL-UHFFFAOYSA-N
XLogP5.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide (CID 4564967) is 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide is Cc1cc(C)c(NC(=S)N2CCC(N(C)C3CCCCC3C)CC2)c(C)c1.
What is the InChIKey of 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide?
The InChIKey is LALVAULETQZLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3S/c1-16-14-18(3)22(19(4)15-16)24-23(27)26-12-10-20(11-13-26)25(5)21-9-7-6-8-17(21)2/h14-15,17,20-21H,6-13H2,1-5H3,(H,24,27).
What are the key properties of 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide?
4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide has a molecular weight of 387.64 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4564967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).