6-oxo-4-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carbonitrile

• ChemBase ID: 230352
• Molecular Formular: C11H7N3OS
• Molecular Mass: 229.25778
• Monoisotopic Mass: 229.03098286
• SMILES: c1(c(nc([nH]c1=O)S)c1ccccc1)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(nc1c1ccccc1)S
• InChI: InChI=1S/C11H7N3OS/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5H,(H2,13,14,15,16)
• InChIKey: IRXNEFZOFSGSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-4-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-oxo-6-phenyl-2-sulfanyl-3H-pyrimidine-5-carbonitrile
• Synonyms: 2-Mercapto-6-oxo-4-phenyl-1,6-dihydro-pyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD00228595
• PubChem SID: 164286262
• PubChem CID: 686004

CALCULATED PROPERTIES

• Acid pKa: 6.3005257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5292147
• LogD (pH = 7.4): 0.72909075
• Log P: 1.5875907
• Molar Refractivity: 63.3547 cm^3
• Polarizability: 23.497488 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 327 - 329°C
• Hydrophobicity(logP): 1.229

Product Information

• Purity: 95%