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

• ChemBase ID: 120999
• Molecular Formular: C10H8N4O2S
• Molecular Mass: 248.26112
• Monoisotopic Mass: 248.03679652
• SMILES: n1(c(c(c(=O)[nH]c1=S)N=O)N)c1ccccc1
• Canonical SMILES: O=Nc1c(=O)[nH]c(=S)n(c1N)c1ccccc1
• InChI: InChI=1S/C10H8N4O2S/c11-8-7(13-16)9(15)12-10(17)14(8)6-4-2-1-3-5-6/h1-5H,11H2,(H,12,15,17)
• InChIKey: QTCSFOMLZYTWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215352
• PubChem CID: 54245686

CALCULATED PROPERTIES

• Acid pKa: 6.91212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0992666
• LogD (pH = 7.4): 0.52038705
• Log P: 1.1155732
• Molar Refractivity: 75.1162 cm^3
• Polarizability: 24.707186 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true