3-amino-1-(4-ethoxyphenyl)thiourea

• ChemBase ID: 230561
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: C(=S)(Nc1ccc(cc1)OCC)NN
• Canonical SMILES: CCOc1ccc(cc1)NC(=S)NN
• InChI: InChI=1S/C9H13N3OS/c1-2-13-8-5-3-7(4-6-8)11-9(14)12-10/h3-6H,2,10H2,1H3,(H2,11,12,14)
• InChIKey: COOLKSFDRDWEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64374-52-3
• MDL Number: MFCD00060583
• PubChem SID: 164286471
• PubChem CID: 1810734

CALCULATED PROPERTIES

• Acid pKa: 9.506006
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6635731
• LogD (pH = 7.4): 1.6666412
• Log P: 1.6699412
• Molar Refractivity: 63.2845 cm^3
• Polarizability: 23.661577 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.707

Product Information

• Purity: 95%