3-ethyl-1-phenylthiourea

• ChemBase ID: 52439
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N(C(=S)Nc1ccccc1)CC
• Canonical SMILES: CCNC(=S)Nc1ccccc1
• InChI: InChI=1S/C9H12N2S/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)
• InChIKey: OROCFDLTBPBLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-phenylthiourea
• IUPAC Traditional name: 1-phenyl-3-ethyl thiourea
• Synonyms: 1-Ethyl-3-phenyl-2-thiourea

Database IDs

• CAS Number: 2741-06-2
• MDL Number: MFCD00022133
• PubChem SID: 162057202
• PubChem CID: 2063659

CALCULATED PROPERTIES

• Acid pKa: 9.491724
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.3477216
• LogD (pH = 7.4): 2.344437
• Log P: 2.3477643
• Molar Refractivity: 57.2339 cm^3
• Polarizability: 21.591146 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false