4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one

C15H18N2OS2 — CID 135422937

IUPAC4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2)nc(SCSC)[nH]c1=O
InChIInChI=1S/C15H18N2OS2/c1-3-12-13(9-11-7-5-4-6-8-11)16-15(17-14(12)18)20-10-19-2/h4-8H,3,9-10H2,1-2H3,(H,16,17,18)
InChIKeyZBJRMWHGLCGQSW-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.34
Rot. Bonds6

About 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one

4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135422937) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135422937
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2)nc(SCSC)[nH]c1=O
InChIInChI=1S/C15H18N2OS2/c1-3-12-13(9-11-7-5-4-6-8-11)16-15(17-14(12)18)20-10-19-2/h4-8H,3,9-10H2,1-2H3,(H,16,17,18)
InChIKeyZBJRMWHGLCGQSW-UHFFFAOYSA-N
XLogP3.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
5-isopropyl-2-((methylthiomethyl)thio)-6-(benzyl)pyrimidin-4(1H)-one
CID 135484529
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one (CID 135422937) is 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one is CCc1c(Cc2ccccc2)nc(SCSC)[nH]c1=O.
What is the InChIKey of 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is ZBJRMWHGLCGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-3-12-13(9-11-7-5-4-6-8-11)16-15(17-14(12)18)20-10-19-2/h4-8H,3,9-10H2,1-2H3,(H,16,17,18).
What are the key properties of 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one?
4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 306.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135422937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).