6-(2-methoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 114336
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(cc(=O)[nH]c(=S)[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C11H10N2O2S/c1-15-9-5-3-2-4-7(9)8-6-10(14)13-11(16)12-8/h2-6H,1H3,(H2,12,13,14,16)
• InChIKey: CHIYLSFVNLCDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-methoxyphenyl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 6-(2-methoxyphenyl)-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one

Database IDs

• MDL Number: MFCD16652727
• PubChem SID: 162099171
• PubChem CID: 17354973

CALCULATED PROPERTIES

• Acid pKa: 8.057508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1736242
• LogD (pH = 7.4): 1.0895272
• Log P: 1.1748118
• Molar Refractivity: 66.1065 cm^3
• Polarizability: 25.094666 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.459

Product Information

• Purity: 95+%