6-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 113121
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: [nH]1c(=S)[nH]c(cc1=O)c1ccccc1
• Canonical SMILES: O=c1cc([nH]c(=S)[nH]1)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-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-phenyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 6-phenyl-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one

Database IDs

• MDL Number: MFCD00465574
• PubChem SID: 162099244
• PubChem CID: 697057

CALCULATED PROPERTIES

• Acid pKa: 8.060181
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3313026
• LogD (pH = 7.4): 1.2476727
• Log P: 1.3324832
• Molar Refractivity: 59.6433 cm^3
• Polarizability: 22.580442 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.505

Product Information

• Purity: 95+%