4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C13H10N2S — CID 10944149

IUPAC4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccccc2)[nH]c(=S)c1C#N
InChIInChI=1S/C13H10N2S/c1-9-7-12(10-5-3-2-4-6-10)15-13(16)11(9)8-14/h2-7H,1H3,(H,15,16)
InChIKeyDNIMSHSQQNKFCQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.59
Rot. Bonds1

About 4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 10944149) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID10944149
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccccc2)[nH]c(=S)c1C#N
InChIInChI=1S/C13H10N2S/c1-9-7-12(10-5-3-2-4-6-10)15-13(16)11(9)8-14/h2-7H,1H3,(H,15,16)
InChIKeyDNIMSHSQQNKFCQ-UHFFFAOYSA-N
XLogP3.59
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.59
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-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 10944149) is 4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccccc2)[nH]c(=S)c1C#N.
What is the InChIKey of 4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is DNIMSHSQQNKFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c1-9-7-12(10-5-3-2-4-6-10)15-13(16)11(9)8-14/h2-7H,1H3,(H,15,16).
What are the key properties of 4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 226.30 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 10944149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).