4-(3,4-dimethoxyphenyl)pyrimidine-2-thiol

• ChemBase ID: 123146
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1c(nccc1c1cc(c(cc1)OC)OC)S
• Canonical SMILES: COc1cc(ccc1OC)c1ccnc(n1)S
• 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)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)pyrimidine-2-thiol
• Synonyms: 4-(3,4-dimethoxyphenyl)pyrimidine-2-thiol

Database IDs

• PubChem SID: 162217499
• PubChem CID: 33782501

CALCULATED PROPERTIES

• Acid pKa: 9.368692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.53939
• LogD (pH = 7.4): 2.534994
• Log P: 2.5394619
• Molar Refractivity: 68.3687 cm^3
• Polarizability: 27.598652 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true