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

C19H13ClN2S — CID 18524281

IUPAC4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(=S)[nH]2)cc1
InChIInChI=1S/C19H13ClN2S/c1-12-6-8-13(9-7-12)18-10-15(16(11-21)19(23)22-18)14-4-2-3-5-17(14)20/h2-10H,1H3,(H,22,23)
InChIKeyRJBNRUVFWUFQOT-UHFFFAOYSA-N
MW336.85 g/mol
LogP5.91
Rot. Bonds2

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

4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 18524281) has the molecular formula C19H13ClN2S and a molecular weight of 336.85 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID18524281
Molecular FormulaC19H13ClN2S
Molecular Weight336.85 g/mol
Exact Mass336.05
IUPAC Name4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(=S)[nH]2)cc1
InChIInChI=1S/C19H13ClN2S/c1-12-6-8-13(9-7-12)18-10-15(16(11-21)19(23)22-18)14-4-2-3-5-17(14)20/h2-10H,1H3,(H,22,23)
InChIKeyRJBNRUVFWUFQOT-UHFFFAOYSA-N
XLogP5.91
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.85
LogP ≤ 55.91
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-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 18524281) is 4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(=S)[nH]2)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is RJBNRUVFWUFQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2S/c1-12-6-8-13(9-7-12)18-10-15(16(11-21)19(23)22-18)14-4-2-3-5-17(14)20/h2-10H,1H3,(H,22,23).
What are the key properties of 4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 336.85 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 18524281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).