2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile

C13H11N3S — CID 64536184

IUPAC2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile
SMILESN#CC(CSc1ccncn1)c1ccccc1
InChIInChI=1S/C13H11N3S/c14-8-12(11-4-2-1-3-5-11)9-17-13-6-7-15-10-16-13/h1-7,10,12H,9H2
InChIKeyQFFCTFRCOSXFCP-UHFFFAOYSA-N
MW241.32 g/mol
LogP2.88
Rot. Bonds4

About 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile

2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile (PubChem CID 64536184) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile.

Molecular Properties

Compound Name2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile
PubChem CID64536184
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile
SMILESN#CC(CSc1ccncn1)c1ccccc1
InChIInChI=1S/C13H11N3S/c14-8-12(11-4-2-1-3-5-11)9-17-13-6-7-15-10-16-13/h1-7,10,12H,9H2
InChIKeyQFFCTFRCOSXFCP-UHFFFAOYSA-N
XLogP2.88
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile?
The IUPAC name of 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile (CID 64536184) is 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile.
What is the SMILES notation for 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile?
The canonical SMILES for 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile is N#CC(CSc1ccncn1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile?
The InChIKey is QFFCTFRCOSXFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-8-12(11-4-2-1-3-5-11)9-17-13-6-7-15-10-16-13/h1-7,10,12H,9H2.
What are the key properties of 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile?
2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile has a molecular weight of 241.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile is sourced from PubChem (CID 64536184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).