5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione

C18H22N2S — CID 102542680

IUPAC5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione
SMILESCc1cc(C2CCCCN2Cc2ccccc2)c[nH]c1=S
InChIInChI=1S/C18H22N2S/c1-14-11-16(12-19-18(14)21)17-9-5-6-10-20(17)13-15-7-3-2-4-8-15/h2-4,7-8,11-12,17H,5-6,9-10,13H2,1H3,(H,19,21)
InChIKeyVXJPPCHELVJYCR-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.78
Rot. Bonds3

About 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione

5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione (PubChem CID 102542680) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione
PubChem CID102542680
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione
SMILESCc1cc(C2CCCCN2Cc2ccccc2)c[nH]c1=S
InChIInChI=1S/C18H22N2S/c1-14-11-16(12-19-18(14)21)17-9-5-6-10-20(17)13-15-7-3-2-4-8-15/h2-4,7-8,11-12,17H,5-6,9-10,13H2,1H3,(H,19,21)
InChIKeyVXJPPCHELVJYCR-UHFFFAOYSA-N
XLogP4.78
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.78
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

3-methyl-5-[1-(2-methylpropyl)pyrrolidin-2-yl]-1H-pyridine-2-thione
CID 102542668
5-(1-benzylpyrrolidin-2-yl)-N,N,3-trimethylpyridin-2-amine
CID 102542845
(2R)-1-benzyl-2-thiophen-3-ylpiperidine
CID 124500980
4-[(2S)-1-benzylpyrrolidin-2-yl]-2-methylpyridine
CID 124500070
2-(1-benzylpiperidin-2-yl)-3-methylpyridine
CID 102539039
4-[(2S)-1-benzylpiperidin-2-yl]-2-methylpyrimidine
CID 95839904
5-(1-benzylpiperidin-2-yl)-4-methyl-2-pyrrolidin-1-ylpyridine
CID 102542992
5-[1-[(3-methylphenyl)methyl]piperidin-2-yl]-1H-indole
CID 174724025
5-[(2S)-1-benzylpiperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 95051321
5-(1-benzylpyrrolidin-2-yl)-4-methyl-2-pyrrolidin-1-ylpyridine
CID 102542973
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
5-(1-benzylpiperidin-2-yl)-2-piperidin-1-ylpyridine
CID 102541519

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione?
The IUPAC name of 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione (CID 102542680) is 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione.
What is the SMILES notation for 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione?
The canonical SMILES for 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione is Cc1cc(C2CCCCN2Cc2ccccc2)c[nH]c1=S.
What is the InChIKey of 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione?
The InChIKey is VXJPPCHELVJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14-11-16(12-19-18(14)21)17-9-5-6-10-20(17)13-15-7-3-2-4-8-15/h2-4,7-8,11-12,17H,5-6,9-10,13H2,1H3,(H,19,21).
What are the key properties of 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione?
5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione has a molecular weight of 298.45 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpiperidin-2-yl)-3-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 102542680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).