(3,4-dimethoxyphenyl)thiourea

• ChemBase ID: 254140
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: C(=S)(Nc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)NC(=S)N
• InChI: InChI=1S/C9H12N2O2S/c1-12-7-4-3-6(11-9(10)14)5-8(7)13-2/h3-5H,1-2H3,(H3,10,11,14)
• InChIKey: VMKQIIHXIOEFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethoxyphenyl)thiourea
• IUPAC Traditional name: 3,4-dimethoxyphenylthiourea
• Synonyms: N-(3,4-dimethoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD00022166
• PubChem SID: 164310050
• PubChem CID: 5105526

CALCULATED PROPERTIES

• Acid pKa: 9.406282
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4518865
• LogD (pH = 7.4): 1.4478915
• Log P: 1.4519377
• Molar Refractivity: 60.515 cm^3
• Polarizability: 22.906927 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.532

Product Information

• Purity: 95%