(3-ethylphenyl)thiourea

• ChemBase ID: 254158
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=S)(Nc1cc(ccc1)CC)N
• Canonical SMILES: CCc1cccc(c1)NC(=S)N
• InChI: InChI=1S/C9H12N2S/c1-2-7-4-3-5-8(6-7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
• InChIKey: FNHWAKASGNKIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethylphenyl)thiourea
• IUPAC Traditional name: 3-ethylphenylthiourea
• Synonyms: (3-ethylphenyl)thiourea

Database IDs

• MDL Number: MFCD00060453
• PubChem SID: 164310068
• PubChem CID: 16228936

CALCULATED PROPERTIES

• Acid pKa: 9.542414
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.7252328
• LogD (pH = 7.4): 2.7223089
• Log P: 2.7252703
• Molar Refractivity: 57.2308 cm^3
• Polarizability: 21.509155 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%