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

• ChemBase ID: 114337
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: [nH]1c(=S)[nH]c(cc1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C11H10N2O2S/c1-15-8-4-2-7(3-5-8)9-6-10(14)13-11(16)12-9/h2-6H,1H3,(H2,12,13,14,16)
• InChIKey: AATNPSPOECSJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33166-87-9
• MDL Number: MFCD09835859
• PubChem SID: 162099529
• PubChem CID: 883504

CALCULATED PROPERTIES

• Acid pKa: 8.060309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1736317
• LogD (pH = 7.4): 1.0900242
• Log P: 1.1748118
• Molar Refractivity: 66.1065 cm^3
• Polarizability: 25.092213 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.461

Product Information

• Purity: 95+%