1-(2,4-dimethoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116651
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1(c(ncc1)S)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1n1ccnc1S
• InChI: InChI=1S/C11H12N2O2S/c1-14-8-3-4-9(10(7-8)15-2)13-6-5-12-11(13)16/h3-7H,1-2H3,(H,12,16)
• InChIKey: GCYUEVBISPYASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)imidazole-2-thiol
• Synonyms: 1-(2,4-dimethoxyphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD10688770
• PubChem SID: 162101589
• PubChem CID: 33678819

CALCULATED PROPERTIES

• Acid pKa: 7.8185606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6233226
• LogD (pH = 7.4): 1.6135207
• Log P: 1.7513
• Molar Refractivity: 74.4159 cm^3
• Polarizability: 25.511457 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.489

Product Information

• Purity: 95+%