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

C18H11ClN2S — CID 902392

IUPAC6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)[nH]c1=S
InChIInChI=1S/C18H11ClN2S/c19-14-8-6-13(7-9-14)17-10-15(12-4-2-1-3-5-12)16(11-20)18(22)21-17/h1-10H,(H,21,22)
InChIKeyMBWILBPHNMPIGN-UHFFFAOYSA-N
MW322.82 g/mol
LogP5.60
Rot. Bonds2

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

6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 902392) has the molecular formula C18H11ClN2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID902392
Molecular FormulaC18H11ClN2S
Molecular Weight322.82 g/mol
Exact Mass322.03
IUPAC Name6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)[nH]c1=S
InChIInChI=1S/C18H11ClN2S/c19-14-8-6-13(7-9-14)17-10-15(12-4-2-1-3-5-12)16(11-20)18(22)21-17/h1-10H,(H,21,22)
InChIKeyMBWILBPHNMPIGN-UHFFFAOYSA-N
XLogP5.60
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.82
LogP ≤ 55.60
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 6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 902392) is 6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)[nH]c1=S.
What is the InChIKey of 6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is MBWILBPHNMPIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2S/c19-14-8-6-13(7-9-14)17-10-15(12-4-2-1-3-5-12)16(11-20)18(22)21-17/h1-10H,(H,21,22).
What are the key properties of 6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 322.82 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 902392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).