4-(3,4,5-trimethoxyphenyl)pyrimidine-2-thiol

• ChemBase ID: 123111
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: n1c(nccc1c1cc(c(c(c1)OC)OC)OC)S
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccnc(n1)S
• InChI: InChI=1S/C13H14N2O3S/c1-16-10-6-8(7-11(17-2)12(10)18-3)9-4-5-14-13(19)15-9/h4-7H,1-3H3,(H,14,15,19)
• InChIKey: NQKFBHPYPUVDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4,5-trimethoxyphenyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(3,4,5-trimethoxyphenyl)pyrimidine-2-thiol
• Synonyms: 4-(3,4,5-trimethoxyphenyl)pyrimidine-2-thiol

Database IDs

• PubChem SID: 162217464
• PubChem CID: 38999831

CALCULATED PROPERTIES

• Acid pKa: 9.295669
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3817112
• LogD (pH = 7.4): 2.37651
• Log P: 2.3817906
• Molar Refractivity: 74.8319 cm^3
• Polarizability: 30.114609 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true