6-(4-methoxyphenyl)-4-phenyl-1,2,5,6-tetrahydropyrimidine-2-thione

• ChemBase ID: 16471
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: C1(c2ccc(cc2)OC)CC(=NC(=S)N1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1NC(=S)N=C(C1)c1ccccc1
• InChI: InChI=1S/C17H16N2OS/c1-20-14-9-7-13(8-10-14)16-11-15(18-17(21)19-16)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H,19,21)
• InChIKey: OJBATUCWOKDWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-4-phenyl-1,2,5,6-tetrahydropyrimidine-2-thione
• IUPAC Traditional name: 4-(4-methoxyphenyl)-6-phenyl-4,5-dihydro-3H-pyrimidine-2-thione
• Synonyms: 6-(4-Methoxy-phenyl)-4-phenyl-5,6-dihydro-1H-pyrimidine-2-thione

Database IDs

• MDL Number: MFCD01818616
• PubChem SID: 160979778
• PubChem CID: 3165616

CALCULATED PROPERTIES

• Acid pKa: 12.661074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4245305
• LogD (pH = 7.4): 3.4248605
• Log P: 3.4249706
• Molar Refractivity: 88.3344 cm^3
• Polarizability: 34.40993 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false