(4-ethoxyphenyl)thiourea

• ChemBase ID: 52117
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: N(C(=S)N)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=S)N
• InChI: InChI=1S/C9H12N2OS/c1-2-12-8-5-3-7(4-6-8)11-9(10)13/h3-6H,2H2,1H3,(H3,10,11,13)
• InChIKey: QGLYTNIXHPCRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxyphenyl)thiourea
• IUPAC Traditional name: 4-ethoxyphenylthiourea
• Synonyms: 1-(4-Ethoxyphenyl)-2-thiourea; N-(4-ethoxyphenyl)thiourea; 1-(4-Ethoxyphenyl)thiourea

Database IDs

• CAS Number: 880-29-5
• MDL Number: MFCD00039662
• PubChem SID: 162056880
• PubChem CID: 853569

CALCULATED PROPERTIES

• Acid pKa: 9.564619
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9663813
• LogD (pH = 7.4): 1.9636025
• Log P: 1.966417
• Molar Refractivity: 58.8004 cm^3
• Polarizability: 22.234762 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 173°C
• Hydrophobicity(logP): 1.377

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%