2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile

C13H11N3S — CID 16876398

IUPAC2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(SCc2ccccc2C#N)ncn1
InChIInChI=1S/C13H11N3S/c1-10-6-13(16-9-15-10)17-8-12-5-3-2-4-11(12)7-14/h2-6,9H,8H2,1H3
InChIKeyWMICZURWYLVUAO-UHFFFAOYSA-N
MW241.32 g/mol
LogP2.95
Rot. Bonds3

About 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile

2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile (PubChem CID 16876398) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
PubChem CID16876398
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(SCc2ccccc2C#N)ncn1
InChIInChI=1S/C13H11N3S/c1-10-6-13(16-9-15-10)17-8-12-5-3-2-4-11(12)7-14/h2-6,9H,8H2,1H3
InChIKeyWMICZURWYLVUAO-UHFFFAOYSA-N
XLogP2.95
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile 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-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile (CID 16876398) is 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile is Cc1cc(SCc2ccccc2C#N)ncn1.
What is the InChIKey of 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The InChIKey is WMICZURWYLVUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-10-6-13(16-9-15-10)17-8-12-5-3-2-4-11(12)7-14/h2-6,9H,8H2,1H3.
What are the key properties of 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile?
2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile has a molecular weight of 241.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 16876398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).