4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one

C16H12N2OS — CID 162654497

IUPAC4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(Sc2ccccc2)[nH]1
InChIInChI=1S/C16H12N2OS/c19-15-11-14(12-7-3-1-4-8-12)17-16(18-15)20-13-9-5-2-6-10-13/h1-11H,(H,17,18,19)
InChIKeyOFZVJLKWDOCWCJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.59
Rot. Bonds3

About 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one

4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one (PubChem CID 162654497) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one
PubChem CID162654497
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(Sc2ccccc2)[nH]1
InChIInChI=1S/C16H12N2OS/c19-15-11-14(12-7-3-1-4-8-12)17-16(18-15)20-13-9-5-2-6-10-13/h1-11H,(H,17,18,19)
InChIKeyOFZVJLKWDOCWCJ-UHFFFAOYSA-N
XLogP3.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one (CID 162654497) is 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(Sc2ccccc2)[nH]1.
What is the InChIKey of 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is OFZVJLKWDOCWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c19-15-11-14(12-7-3-1-4-8-12)17-16(18-15)20-13-9-5-2-6-10-13/h1-11H,(H,17,18,19).
What are the key properties of 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one?
4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 280.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-phenylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 162654497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).