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

C21H33N3S — CID 4564981

IUPAC4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCC(N(C)C2CCCCC2C)CC1
InChIInChI=1S/C21H33N3S/c1-16-8-4-6-10-19(16)22-21(25)24-14-12-18(13-15-24)23(3)20-11-7-5-9-17(20)2/h4,6,8,10,17-18,20H,5,7,9,11-15H2,1-3H3,(H,22,25)
InChIKeyTWLQFTCLKAJKAP-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.67
Rot. Bonds3

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

4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide (PubChem CID 4564981) has the molecular formula C21H33N3S and a molecular weight of 359.58 g/mol. Its IUPAC name is 4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide
PubChem CID4564981
Molecular FormulaC21H33N3S
Molecular Weight359.58 g/mol
Exact Mass359.24
IUPAC Name4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCC(N(C)C2CCCCC2C)CC1
InChIInChI=1S/C21H33N3S/c1-16-8-4-6-10-19(16)22-21(25)24-14-12-18(13-15-24)23(3)20-11-7-5-9-17(20)2/h4,6,8,10,17-18,20H,5,7,9,11-15H2,1-3H3,(H,22,25)
InChIKeyTWLQFTCLKAJKAP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide (CID 4564981) is 4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCC(N(C)C2CCCCC2C)CC1.
What is the InChIKey of 4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide?
The InChIKey is TWLQFTCLKAJKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3S/c1-16-8-4-6-10-19(16)22-21(25)24-14-12-18(13-15-24)23(3)20-11-7-5-9-17(20)2/h4,6,8,10,17-18,20H,5,7,9,11-15H2,1-3H3,(H,22,25).
What are the key properties of 4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide?
4-[methyl-(2-methylcyclohexyl)amino]-N-(2-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-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4564981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).