2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

C21H15N3S — CID 3125152

IUPAC2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC#N)n2)cc1
InChIInChI=1S/C21H15N3S/c1-15-7-9-17(10-8-15)20-13-18(16-5-3-2-4-6-16)19(14-23)21(24-20)25-12-11-22/h2-10,13H,12H2,1H3
InChIKeyBTBWCPQNIUMKLI-UHFFFAOYSA-N
MW341.44 g/mol
LogP5.21
Rot. Bonds4

About 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3125152) has the molecular formula C21H15N3S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3125152
Molecular FormulaC21H15N3S
Molecular Weight341.44 g/mol
Exact Mass341.10
IUPAC Name2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC#N)n2)cc1
InChIInChI=1S/C21H15N3S/c1-15-7-9-17(10-8-15)20-13-18(16-5-3-2-4-6-16)19(14-23)21(24-20)25-12-11-22/h2-10,13H,12H2,1H3
InChIKeyBTBWCPQNIUMKLI-UHFFFAOYSA-N
XLogP5.21
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (CID 3125152) is 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC#N)n2)cc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is BTBWCPQNIUMKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3S/c1-15-7-9-17(10-8-15)20-13-18(16-5-3-2-4-6-16)19(14-23)21(24-20)25-12-11-22/h2-10,13H,12H2,1H3.
What are the key properties of 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 341.44 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3125152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).