4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C12H9N3S — CID 14202772

IUPAC4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccncc2)[nH]c(=S)c1C#N
InChIInChI=1S/C12H9N3S/c1-8-6-11(9-2-4-14-5-3-9)15-12(16)10(8)7-13/h2-6H,1H3,(H,15,16)
InChIKeyZWXONBIYINQFGY-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.99
Rot. Bonds1

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

4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 14202772) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID14202772
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccncc2)[nH]c(=S)c1C#N
InChIInChI=1S/C12H9N3S/c1-8-6-11(9-2-4-14-5-3-9)15-12(16)10(8)7-13/h2-6H,1H3,(H,15,16)
InChIKeyZWXONBIYINQFGY-UHFFFAOYSA-N
XLogP2.99
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 14202772) is 4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccncc2)[nH]c(=S)c1C#N.
What is the InChIKey of 4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is ZWXONBIYINQFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-8-6-11(9-2-4-14-5-3-9)15-12(16)10(8)7-13/h2-6H,1H3,(H,15,16).
What are the key properties of 4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 227.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 14202772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).