5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one

C12H12N2OS — CID 11139002

IUPAC5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H12N2OS/c1-16-12-13-8-10(11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)
InChIKeyYFSCDOVCYRSTTN-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.08
Rot. Bonds3

About 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 11139002) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID11139002
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H12N2OS/c1-16-12-13-8-10(11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)
InChIKeyYFSCDOVCYRSTTN-UHFFFAOYSA-N
XLogP2.08
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 11139002) is 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is YFSCDOVCYRSTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-16-12-13-8-10(11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15).
What are the key properties of 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 232.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 11139002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).