6-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 251080
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: c1(c([nH]c(=S)[nH]c1=O)c1ccc(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1)c1[nH]c(=S)[nH]c(=O)c1C#N
• InChI: InChI=1S/C12H9N3O2S/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5H,1H3,(H2,14,15,16,18)
• InChIKey: PXEWDUZAXRERFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-dihydropyrimidine-5-carbonitrile
• Synonyms: 6-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD00442728
• PubChem SID: 164306990
• PubChem CID: 1511218

CALCULATED PROPERTIES

• Acid pKa: 7.7028136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9839875
• LogD (pH = 7.4): 0.8136297
• Log P: 0.9866705
• Molar Refractivity: 71.1601 cm^3
• Polarizability: 26.782207 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.07

Product Information

• Purity: 95%