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

C13H9ClN2S — CID 749433

IUPAC4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)[nH]1
InChIInChI=1S/C13H9ClN2S/c1-8-6-11(12(7-15)13(17)16-8)9-2-4-10(14)5-3-9/h2-6H,1H3,(H,16,17)
InChIKeyNXHWGOUFJACXFA-UHFFFAOYSA-N
MW260.75 g/mol
LogP4.24
Rot. Bonds1

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

4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 749433) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID749433
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)[nH]1
InChIInChI=1S/C13H9ClN2S/c1-8-6-11(12(7-15)13(17)16-8)9-2-4-10(14)5-3-9/h2-6H,1H3,(H,16,17)
InChIKeyNXHWGOUFJACXFA-UHFFFAOYSA-N
XLogP4.24
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 54.24
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-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 749433) is 4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)[nH]1.
What is the InChIKey of 4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is NXHWGOUFJACXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c1-8-6-11(12(7-15)13(17)16-8)9-2-4-10(14)5-3-9/h2-6H,1H3,(H,16,17).
What are the key properties of 4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 260.75 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 749433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).