4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C19H14N2S — CID 774715

IUPAC4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)[nH]c(=S)c2C#N)cc1
InChIInChI=1S/C19H14N2S/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)21-19(22)17(16)12-20/h2-11H,1H3,(H,21,22)
InChIKeyJHAQXWFIUAKEPS-UHFFFAOYSA-N
MW302.40 g/mol
LogP5.26
Rot. Bonds2

About 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 774715) has the molecular formula C19H14N2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID774715
Molecular FormulaC19H14N2S
Molecular Weight302.40 g/mol
Exact Mass302.09
IUPAC Name4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)[nH]c(=S)c2C#N)cc1
InChIInChI=1S/C19H14N2S/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)21-19(22)17(16)12-20/h2-11H,1H3,(H,21,22)
InChIKeyJHAQXWFIUAKEPS-UHFFFAOYSA-N
XLogP5.26
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 774715) is 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=S)c2C#N)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is JHAQXWFIUAKEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2S/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)21-19(22)17(16)12-20/h2-11H,1H3,(H,21,22).
What are the key properties of 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 302.40 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 774715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).