(3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide

C13H18N2OS — CID 163599771

IUPAC(3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide
SMILESCc1ccc(SC2NCCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C13H18N2OS/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h4-7,11,13,15H,2-3,8H2,1H3,(H2,14,16)/t11-,13?/m0/s1
InChIKeyGWPXKQJXDRWPOJ-AMGKYWFPSA-N
MW250.37 g/mol
LogP1.90
Rot. Bonds3

About (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide

(3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide (PubChem CID 163599771) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide
PubChem CID163599771
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide
SMILESCc1ccc(SC2NCCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C13H18N2OS/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h4-7,11,13,15H,2-3,8H2,1H3,(H2,14,16)/t11-,13?/m0/s1
InChIKeyGWPXKQJXDRWPOJ-AMGKYWFPSA-N
XLogP1.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropylsulfanyl-4-methylbenzene
CID 12836423
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
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CID 12791403
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
4-methylaniline;2-methylpyrrolidine
CID 70528783
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
2-methylazetidine;4-methylbenzamide
CID 67940263
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033537
(4-methylphenyl) pyrrolidine-2-carboxylate
CID 82112769
(2R)-2-[4-(4-methylphenyl)phenyl]pyrrolidine
CID 66519668
4-(4-methylphenyl)sulfanylcyclohexan-1-one
CID 10331073
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-8-carboxamide
CID 16781900

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide?
The IUPAC name of (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide (CID 163599771) is (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide is Cc1ccc(SC2NCCC[C@H]2C(N)=O)cc1.
What is the InChIKey of (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide?
The InChIKey is GWPXKQJXDRWPOJ-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h4-7,11,13,15H,2-3,8H2,1H3,(H2,14,16)/t11-,13?/m0/s1.
What are the key properties of (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide?
(3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-methylphenyl)sulfanylpiperidine-3-carboxamide is sourced from PubChem (CID 163599771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).