4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide

C20H23ClN2S — CID 19654170

IUPAC4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H23ClN2S/c1-15-7-8-18(21)14-19(15)22-20(24)23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3,(H,22,24)
InChIKeyLXOHPKRGKRWZCD-UHFFFAOYSA-N
MW358.94 g/mol
LogP5.30
Rot. Bonds3

About 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide

4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide (PubChem CID 19654170) has the molecular formula C20H23ClN2S and a molecular weight of 358.94 g/mol. Its IUPAC name is 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
PubChem CID19654170
Molecular FormulaC20H23ClN2S
Molecular Weight358.94 g/mol
Exact Mass358.13
IUPAC Name4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H23ClN2S/c1-15-7-8-18(21)14-19(15)22-20(24)23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3,(H,22,24)
InChIKeyLXOHPKRGKRWZCD-UHFFFAOYSA-N
XLogP5.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.94
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
CID 134103063
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
2-(4-benzylpiperidin-1-yl)-N-(2,5-dichlorophenyl)-2-oxoacetamide
CID 108500909
dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 46506367
N-(5-chloro-2-methylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 111798621
1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607953
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(5-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 53030710
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide (CID 19654170) is 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide is Cc1ccc(Cl)cc1NC(=S)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide?
The InChIKey is LXOHPKRGKRWZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2S/c1-15-7-8-18(21)14-19(15)22-20(24)23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3,(H,22,24).
What are the key properties of 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide?
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide has a molecular weight of 358.94 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 19654170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).