4-(3,4-dimethoxyphenyl)-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 59732
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1c(=S)[nH]ccc1c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc[nH]c(=S)n1
• InChI: InChI=1S/C12H12N2O2S/c1-15-10-4-3-8(7-11(10)16-2)9-5-6-13-12(17)14-9/h3-7H,1-2H3,(H,13,14,17)
• InChIKey: PVKFJIMDQZULSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-1H-pyrimidine-2-thione
• Synonyms: 4-(3,4-Dimethoxyphenyl)pyrimidine-2(1H)-thione

Database IDs

• MDL Number: MFCD11558238
• PubChem SID: 162064495
• PubChem CID: 33782501

CALCULATED PROPERTIES

• Acid pKa: 9.527279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.740822
• LogD (pH = 7.4): 1.8365228
• Log P: 1.8409759
• Molar Refractivity: 70.7386 cm^3
• Polarizability: 27.061253 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false