2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide

C18H22N2O2S — CID 111433755

IUPAC2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)NCCC(C)O)c(C)c1
InChIInChI=1S/C18H22N2O2S/c1-12-6-7-16(13(2)11-12)23-18-15(5-4-9-20-18)17(22)19-10-8-14(3)21/h4-7,9,11,14,21H,8,10H2,1-3H3,(H,19,22)
InChIKeyPCAKJFGWAHVPGY-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.35
Rot. Bonds6

About 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide

2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide (PubChem CID 111433755) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide
PubChem CID111433755
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)NCCC(C)O)c(C)c1
InChIInChI=1S/C18H22N2O2S/c1-12-6-7-16(13(2)11-12)23-18-15(5-4-9-20-18)17(22)19-10-8-14(3)21/h4-7,9,11,14,21H,8,10H2,1-3H3,(H,19,22)
InChIKeyPCAKJFGWAHVPGY-UHFFFAOYSA-N
XLogP3.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate
CID 4791741
2-(2,4-dimethylphenyl)sulfanyl-N-[2-[(4-hydroxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 55870004
N-(3-hydroxybutyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111428918
N-cyclopropyl-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 32620499
2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide
CID 55848827
N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 38196668
2-(2,4-dimethylphenyl)sulfanyl-N'-(pyridine-2-carbonyl)pyridine-3-carbohydrazide
CID 32615130
2-(2,4-dimethylphenyl)sulfanyl-N,N-diethylpyridine-3-carboxamide
CID 52895221
N-(2-amino-2-oxoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-propan-2-ylpyridine-3-carboxamide
CID 112794111
2-(2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 24628486
2-(2,4-dimethylphenyl)sulfanyl-N-[1-(oxolan-2-yl)ethyl]pyridine-3-carboxamide
CID 55609530
2-chloro-N-[(3R)-3-hydroxybutyl]pyridine-3-carboxamide
CID 86323911

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide (CID 111433755) is 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide is Cc1ccc(Sc2ncccc2C(=O)NCCC(C)O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide?
The InChIKey is PCAKJFGWAHVPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12-6-7-16(13(2)11-12)23-18-15(5-4-9-20-18)17(22)19-10-8-14(3)21/h4-7,9,11,14,21H,8,10H2,1-3H3,(H,19,22).
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide?
2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide is sourced from PubChem (CID 111433755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).