5,6-diamino-1-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 121017
• Molecular Formular: C10H10N4OS
• Molecular Mass: 234.2776
• Monoisotopic Mass: 234.05753196
• SMILES: n1(c(c(c(=O)[nH]c1=S)N)N)c1ccccc1
• Canonical SMILES: O=c1[nH]c(=S)n(c(c1N)N)c1ccccc1
• InChI: InChI=1S/C10H10N4OS/c11-7-8(12)14(10(16)13-9(7)15)6-4-2-1-3-5-6/h1-5H,11-12H2,(H,13,15,16)
• InChIKey: CFDIJKBAOQBJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5,6-diamino-1-phenyl-2-sulfanylidene-3H-pyrimidin-4-one
• Synonyms: 5,6-diamino-1-phenyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Database IDs

• PubChem SID: 162215370
• PubChem CID: 60176903

CALCULATED PROPERTIES

• Acid pKa: 7.2590227
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5235918
• LogD (pH = 7.4): 0.16059214
• Log P: 0.5310085
• Molar Refractivity: 75.1954 cm^3
• Polarizability: 24.773834 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true