2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

C18H22N2OS — CID 2941399

IUPAC6-(3-methylbutylsulfanyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC1=CC=C(C=C1)C2CC(=O)NC(=C2C#N)SCCC(C)C
InChIInChI=1S/C18H22N2OS/c1-12(2)8-9-22-18-16(11-19)15(10-17(21)20-18)14-6-4-13(3)5-7-14/h4-7,12,15H,8-10H2,1-3H3,(H,20,21)
InChIKeyYBWRDKQXJNOTLP-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.60
Rot. Bonds5

About 2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile (PubChem CID 2941399) has the molecular formula C18H22N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is 6-(3-methylbutylsulfanyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
PubChem CID2941399
Molecular FormulaC18H22N2OS
Molecular Weight314.40 g/mol
Exact Mass314.15
IUPAC Name6-(3-methylbutylsulfanyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC1=CC=C(C=C1)C2CC(=O)NC(=C2C#N)SCCC(C)C
InChIInChI=1S/C18H22N2OS/c1-12(2)8-9-22-18-16(11-19)15(10-17(21)20-18)14-6-4-13(3)5-7-14/h4-7,12,15H,8-10H2,1-3H3,(H,20,21)
InChIKeyYBWRDKQXJNOTLP-UHFFFAOYSA-N
XLogP3.60
TPSA78.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity481

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile with MolForge

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Related Compounds

2-(Allylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 649266
4-(2-Methylphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 646885
4-(2-Chlorophenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 647183
2-Allylsulfanyl-6-oxo-4-o-tolyl-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
CID 651895
7-(Benzylsulfanyl)-9-oxo-8-azaspiro[4.5]dec-6-ene-6,10-dicarbonitrile
CID 655206
2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 659280
(E)-2-(5-benzyl-4-oxothiazolidin-2-ylidene)-3-oxobutanenitrile
CID 661462
Isopropyl {[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate
CID 2854935
4-(3-Bromophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2941606
4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 3120826
2-(Ethylsulfanyl)-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 3120831
Methyl {[3-cyano-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3120834

Frequently Asked Questions

What is the IUPAC name of 2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile?
The IUPAC name of 2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile (CID 2941399) is 6-(3-methylbutylsulfanyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile is CC1=CC=C(C=C1)C2CC(=O)NC(=C2C#N)SCCC(C)C.
What is the InChIKey of 2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile?
The InChIKey is YBWRDKQXJNOTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-12(2)8-9-22-18-16(11-19)15(10-17(21)20-18)14-6-4-13(3)5-7-14/h4-7,12,15H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile?
2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile has a molecular weight of 314.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile is sourced from PubChem (CID 2941399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).