3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one

C13H14N2OS — CID 3021384

IUPAC3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one
SMILESCCc1ccccc1-n1c(SC)nccc1=O
InChIInChI=1S/C13H14N2OS/c1-3-10-6-4-5-7-11(10)15-12(16)8-9-14-13(15)17-2/h4-9H,3H2,1-2H3
InChIKeyGPAXWLNGLCTBLD-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.52
Rot. Bonds3

About 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one

3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one (PubChem CID 3021384) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one
PubChem CID3021384
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one
SMILESCCc1ccccc1-n1c(SC)nccc1=O
InChIInChI=1S/C13H14N2OS/c1-3-10-6-4-5-7-11(10)15-12(16)8-9-14-13(15)17-2/h4-9H,3H2,1-2H3
InChIKeyGPAXWLNGLCTBLD-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one (CID 3021384) is 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one is CCc1ccccc1-n1c(SC)nccc1=O.
What is the InChIKey of 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one?
The InChIKey is GPAXWLNGLCTBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-3-10-6-4-5-7-11(10)15-12(16)8-9-14-13(15)17-2/h4-9H,3H2,1-2H3.
What are the key properties of 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one?
3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one has a molecular weight of 246.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 3021384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).