6-phenyl-2-sulfanyl-1,4-dihydropyrimidin-4-one

• ChemBase ID: 311803
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: n1c([nH]c(cc1=O)c1ccccc1)S
• Canonical SMILES: O=c1nc(S)[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
• InChIKey: XEKNACRTWJHOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-sulfanyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-phenyl-2-sulfanyl-1H-pyrimidin-4-one
• Synonyms: 2-mercapto-6-phenylpyrimidin-4(1H)-one

Database IDs

• CAS Number: 36822-11-4
• MDL Number: MFCD00465574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4075111
• LogD (pH = 7.4): 0.7639054
• Log P: 1.4347287
• Molar Refractivity: 58.1011 cm^3
• Polarizability: 21.812216 Å^3
• Polar Surface Area: 41.46 Å^2