5-acetyl-6-methyl-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 250509
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(=S)c(c([nH]c(=O)[nH]1)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)[nH]c(=O)[nH]c1=S
• InChI: InChI=1S/C7H8N2O2S/c1-3-5(4(2)10)6(12)9-7(11)8-3/h1-2H3,(H2,8,9,11,12)
• InChIKey: JGLRXCDNKFJGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 5-acetyl-4-methyl-6-sulfanylidene-1,3-dihydropyrimidin-2-one
• Synonyms: 5-acetyl-6-methyl-4-thioxo-3,4-dihydropyrimidin-2(1H)-one

Database IDs

• CAS Number: 90151-12-5
• MDL Number: MFCD07348592
• PubChem SID: 164306419
• PubChem CID: 7063857

CALCULATED PROPERTIES

• Acid pKa: 7.751168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.15111881
• LogD (pH = 7.4): -0.004306354
• Log P: 0.1535199
• Molar Refractivity: 49.4047 cm^3
• Polarizability: 18.532188 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.348

Product Information

• Purity: 95%