6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione

C18H22N2O2S2 — CID 102542750

IUPAC6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione
SMILESCc1ccc(S(=O)(=O)N2CCCCC2c2ccc(=S)[nH]c2C)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13-6-8-15(9-7-13)24(21,22)20-12-4-3-5-17(20)16-10-11-18(23)19-14(16)2/h6-11,17H,3-5,12H2,1-2H3,(H,19,23)
InChIKeyMNOIHRLKUWKXRY-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.28
Rot. Bonds3

About 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione

6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione (PubChem CID 102542750) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione
PubChem CID102542750
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione
SMILESCc1ccc(S(=O)(=O)N2CCCCC2c2ccc(=S)[nH]c2C)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13-6-8-15(9-7-13)24(21,22)20-12-4-3-5-17(20)16-10-11-18(23)19-14(16)2/h6-11,17H,3-5,12H2,1-2H3,(H,19,23)
InChIKeyMNOIHRLKUWKXRY-UHFFFAOYSA-N
XLogP4.28
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridin-2-one
CID 102542654
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-6-pyrrolidin-1-ylpyridine
CID 102543030
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
(2S)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500923
6-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridin-2-amine
CID 102542824
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione?
The IUPAC name of 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione (CID 102542750) is 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione.
What is the SMILES notation for 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione?
The canonical SMILES for 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione is Cc1ccc(S(=O)(=O)N2CCCCC2c2ccc(=S)[nH]c2C)cc1.
What is the InChIKey of 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione?
The InChIKey is MNOIHRLKUWKXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13-6-8-15(9-7-13)24(21,22)20-12-4-3-5-17(20)16-10-11-18(23)19-14(16)2/h6-11,17H,3-5,12H2,1-2H3,(H,19,23).
What are the key properties of 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione?
6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione has a molecular weight of 362.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1H-pyridine-2-thione is sourced from PubChem (CID 102542750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).