(2-ethylphenyl)thiourea

• ChemBase ID: 52119
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N(C(=S)N)c1c(cccc1)CC
• Canonical SMILES: CCc1ccccc1NC(=S)N
• InChI: InChI=1S/C9H12N2S/c1-2-7-5-3-4-6-8(7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
• InChIKey: ISVJHJWDRDOAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethylphenyl)thiourea
• IUPAC Traditional name: 2-ethylphenylthiourea
• Synonyms: 1-(2-Ethylphenyl)-2-thiourea; (2-ethylphenyl)thiourea

Database IDs

• CAS Number: 22265-77-6
• MDL Number: MFCD00041373
• PubChem SID: 162056882
• PubChem CID: 2758895

CALCULATED PROPERTIES

• Acid pKa: 9.503083
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.7252293
• LogD (pH = 7.4): 2.7220292
• Log P: 2.7252703
• Molar Refractivity: 57.2308 cm^3
• Polarizability: 21.509758 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C
• Hydrophobicity(logP): 1.213

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%