N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide

C22H35N3S — CID 92696980

IUPACN-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC(N(C)[C@H]3CCCC[C@H]3C)CC2)c1
InChIInChI=1S/C22H35N3S/c1-16-13-17(2)15-19(14-16)23-22(26)25-11-9-20(10-12-25)24(4)21-8-6-5-7-18(21)3/h13-15,18,20-21H,5-12H2,1-4H3,(H,23,26)/t18-,21+/m1/s1
InChIKeyPQESEMZKLHXENR-NQIIRXRSSA-N
MW373.61 g/mol
LogP4.98
Rot. Bonds3

About N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide

N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide (PubChem CID 92696980) has the molecular formula C22H35N3S and a molecular weight of 373.61 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
PubChem CID92696980
Molecular FormulaC22H35N3S
Molecular Weight373.61 g/mol
Exact Mass373.26
IUPAC NameN-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC(N(C)[C@H]3CCCC[C@H]3C)CC2)c1
InChIInChI=1S/C22H35N3S/c1-16-13-17(2)15-19(14-16)23-22(26)25-11-9-20(10-12-25)24(4)21-8-6-5-7-18(21)3/h13-15,18,20-21H,5-12H2,1-4H3,(H,23,26)/t18-,21+/m1/s1
InChIKeyPQESEMZKLHXENR-NQIIRXRSSA-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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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide (CID 92696980) is N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCC(N(C)[C@H]3CCCC[C@H]3C)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide?
The InChIKey is PQESEMZKLHXENR-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H35N3S/c1-16-13-17(2)15-19(14-16)23-22(26)25-11-9-20(10-12-25)24(4)21-8-6-5-7-18(21)3/h13-15,18,20-21H,5-12H2,1-4H3,(H,23,26)/t18-,21+/m1/s1.
What are the key properties of N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide?
N-(3,5-dimethylphenyl)-4-[methyl-[(1S,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-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide is sourced from PubChem (CID 92696980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).