2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile

C9H9N3OS — CID 70812957

IUPAC2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile
SMILESCC1=CC(=O)NC(SCC#N)C1C#N
InChIInChI=1S/C9H9N3OS/c1-6-4-8(13)12-9(7(6)5-11)14-3-2-10/h4,7,9H,3H2,1H3,(H,12,13)
InChIKeyOWTSNEDBIUEELX-UHFFFAOYSA-N
MW207.26 g/mol
LogP0.79
Rot. Bonds2

About 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile

2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 70812957) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile
PubChem CID70812957
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile
SMILESCC1=CC(=O)NC(SCC#N)C1C#N
InChIInChI=1S/C9H9N3OS/c1-6-4-8(13)12-9(7(6)5-11)14-3-2-10/h4,7,9H,3H2,1H3,(H,12,13)
InChIKeyOWTSNEDBIUEELX-UHFFFAOYSA-N
XLogP0.79
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile (CID 70812957) is 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile is CC1=CC(=O)NC(SCC#N)C1C#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is OWTSNEDBIUEELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-6-4-8(13)12-9(7(6)5-11)14-3-2-10/h4,7,9H,3H2,1H3,(H,12,13).
What are the key properties of 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile?
2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 207.26 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-4-methyl-6-oxo-2,3-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 70812957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).