3-amino-1-(3,4-dimethoxyphenyl)thiourea

• ChemBase ID: 230927
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: C(=S)(Nc1cc(c(cc1)OC)OC)NN
• Canonical SMILES: NNC(=S)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C9H13N3O2S/c1-13-7-4-3-6(5-8(7)14-2)11-9(15)12-10/h3-5H,10H2,1-2H3,(H2,11,12,15)
• InChIKey: CKPPASSKOHRKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3,4-dimethoxyphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(3,4-dimethoxyphenyl)thiourea
• Synonyms: N-(3,4-dimethoxyphenyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD00175006
• PubChem SID: 164286837
• PubChem CID: 2305074

CALCULATED PROPERTIES

• Acid pKa: 9.3679285
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1490788
• LogD (pH = 7.4): 1.1509638
• Log P: 1.155462
• Molar Refractivity: 64.9991 cm^3
• Polarizability: 24.33874 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.083

Product Information

• Purity: 95%