4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

C16H18N2OS — CID 3120826

IUPAC6-methylsulfanyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC(C)C1=CC=C(C=C1)C2CC(=O)NC(=C2C#N)SC
InChIInChI=1S/C16H18N2OS/c1-10(2)11-4-6-12(7-5-11)13-8-15(19)18-16(20-3)14(13)9-17/h4-7,10,13H,8H2,1-3H3,(H,18,19)
InChIKeyPBGFJPICRUKWOU-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.70
Rot. Bonds3

About 4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile (PubChem CID 3120826) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 6-methylsulfanyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
PubChem CID3120826
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name6-methylsulfanyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC(C)C1=CC=C(C=C1)C2CC(=O)NC(=C2C#N)SC
InChIInChI=1S/C16H18N2OS/c1-10(2)11-4-6-12(7-5-11)13-8-15(19)18-16(20-3)14(13)9-17/h4-7,10,13H,8H2,1-3H3,(H,18,19)
InChIKeyPBGFJPICRUKWOU-UHFFFAOYSA-N
XLogP2.70
TPSA78.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity452

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
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
Isopropyl {[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate
CID 2854935
2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2941399
4-(3-Bromophenyl)-2-(methylthio)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2998983
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
2-Benzylsulfanyl-6-oxo-4-p-tolyl-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
CID 3128145
2-oxo-4-phenyl-6-(phenylmethylthio)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3142264

Frequently Asked Questions

What is the IUPAC name of 4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile?
The IUPAC name of 4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile (CID 3120826) is 6-methylsulfanyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile?
The canonical SMILES for 4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile is CC(C)C1=CC=C(C=C1)C2CC(=O)NC(=C2C#N)SC.
What is the InChIKey of 4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile?
The InChIKey is PBGFJPICRUKWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-10(2)11-4-6-12(7-5-11)13-8-15(19)18-16(20-3)14(13)9-17/h4-7,10,13H,8H2,1-3H3,(H,18,19).
What are the key properties of 4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile?
4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile has a molecular weight of 286.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile is sourced from PubChem (CID 3120826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).