4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide

C22H35N3S — CID 4668355

IUPAC4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCC(N(C)C2CCCCCC2)CC1
InChIInChI=1S/C22H35N3S/c1-17-9-8-10-18(2)21(17)23-22(26)25-15-13-20(14-16-25)24(3)19-11-6-4-5-7-12-19/h8-10,19-20H,4-7,11-16H2,1-3H3,(H,23,26)
InChIKeyIREBJKHVRKSYAG-UHFFFAOYSA-N
MW373.61 g/mol
LogP5.12
Rot. Bonds3

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

4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide (PubChem CID 4668355) has the molecular formula C22H35N3S and a molecular weight of 373.61 g/mol. Its IUPAC name is 4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
PubChem CID4668355
Molecular FormulaC22H35N3S
Molecular Weight373.61 g/mol
Exact Mass373.26
IUPAC Name4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCC(N(C)C2CCCCCC2)CC1
InChIInChI=1S/C22H35N3S/c1-17-9-8-10-18(2)21(17)23-22(26)25-15-13-20(14-16-25)24(3)19-11-6-4-5-7-12-19/h8-10,19-20H,4-7,11-16H2,1-3H3,(H,23,26)
InChIKeyIREBJKHVRKSYAG-UHFFFAOYSA-N
XLogP5.12
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.61
LogP ≤ 55.12
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-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
N-(2-chlorophenyl)-4-[cyclohexyl(methyl)amino]piperidine-1-carbothioamide
CID 5216672
4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
CID 4564967
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 4564981
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
(3S,5S)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765195
(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765193
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23798679
N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696986

Frequently Asked Questions

What is the IUPAC name of 4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide (CID 4668355) is 4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide is Cc1cccc(C)c1NC(=S)N1CCC(N(C)C2CCCCCC2)CC1.
What is the InChIKey of 4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide?
The InChIKey is IREBJKHVRKSYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3S/c1-17-9-8-10-18(2)21(17)23-22(26)25-15-13-20(14-16-25)24(3)19-11-6-4-5-7-12-19/h8-10,19-20H,4-7,11-16H2,1-3H3,(H,23,26).
What are the key properties of 4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide?
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide has a molecular weight of 373.61 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4668355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).