3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile

C14H13N3S — CID 55117636

IUPAC3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile
SMILESCc1ccnc(SC(CC#N)c2ccccc2)n1
InChIInChI=1S/C14H13N3S/c1-11-8-10-16-14(17-11)18-13(7-9-15)12-5-3-2-4-6-12/h2-6,8,10,13H,7H2,1H3
InChIKeyPARXLWCZHIEHRR-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.53
Rot. Bonds4

About 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile

3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile (PubChem CID 55117636) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile
PubChem CID55117636
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile
SMILESCc1ccnc(SC(CC#N)c2ccccc2)n1
InChIInChI=1S/C14H13N3S/c1-11-8-10-16-14(17-11)18-13(7-9-15)12-5-3-2-4-6-12/h2-6,8,10,13H,7H2,1H3
InChIKeyPARXLWCZHIEHRR-UHFFFAOYSA-N
XLogP3.53
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile 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 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile?
The IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile (CID 55117636) is 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile.
What is the SMILES notation for 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile?
The canonical SMILES for 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile is Cc1ccnc(SC(CC#N)c2ccccc2)n1.
What is the InChIKey of 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile?
The InChIKey is PARXLWCZHIEHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-11-8-10-16-14(17-11)18-13(7-9-15)12-5-3-2-4-6-12/h2-6,8,10,13H,7H2,1H3.
What are the key properties of 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile?
3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile has a molecular weight of 255.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile is sourced from PubChem (CID 55117636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).