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

C17H14N2OS — CID 135423689

IUPAC2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2ccccc2)[nH]1
InChIInChI=1S/C17H14N2OS/c20-16-11-15(14-9-5-2-6-10-14)18-17(19-16)21-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,18,19,20)
InChIKeyWRDMBAGAWMSBHV-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.73
Rot. Bonds4

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

2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135423689) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one
PubChem CID135423689
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2ccccc2)[nH]1
InChIInChI=1S/C17H14N2OS/c20-16-11-15(14-9-5-2-6-10-14)18-17(19-16)21-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,18,19,20)
InChIKeyWRDMBAGAWMSBHV-UHFFFAOYSA-N
XLogP3.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Thiazolidinone, 5-benzylidene-2-phenylimino-
CID 135411779
2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
CID 135402745
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one (CID 135423689) is 2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(SCc2ccccc2)[nH]1.
What is the InChIKey of 2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is WRDMBAGAWMSBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c20-16-11-15(14-9-5-2-6-10-14)18-17(19-16)21-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,18,19,20).
What are the key properties of 2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 294.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135423689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).