1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 120491
• Molecular Formular: C16H12N2O2S
• Molecular Mass: 296.34368
• Monoisotopic Mass: 296.06194863
• SMILES: C1(=S)N(C(=O)CC(=O)N1c1ccccc1)c1ccccc1
• Canonical SMILES: S=C1N(C(=O)CC(=O)N1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O2S/c19-14-11-15(20)18(13-9-5-2-6-10-13)16(21)17(14)12-7-3-1-4-8-12/h1-10H,11H2
• InChIKey: ZFIMUSUHAOSEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1,3-diphenyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione; 1,3-Diphenyl-2-thiobarbituric acid

Database IDs

• CAS Number: 35221-12-6
• MDL Number: MFCD00552520
• PubChem SID: 24870306; 162214844
• PubChem CID: 193722

CALCULATED PROPERTIES

• Acid pKa: 4.0513034
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9261256
• LogD (pH = 7.4): 0.42427793
• Log P: 3.3820956
• Molar Refractivity: 83.3143 cm^3
• Polarizability: 32.40006 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H12N2O2S