(1-phenylethyl)thiourea

• ChemBase ID: 231826
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=S)(NC(c1ccccc1)C)N
• Canonical SMILES: CC(c1ccccc1)NC(=S)N
• InChI: InChI=1S/C9H12N2S/c1-7(11-9(10)12)8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,12)
• InChIKey: XTFIWYQHNZIYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenylethyl)thiourea
• IUPAC Traditional name: 1-phenylethylthiourea
• Synonyms: (1-Phenyl-ethyl)-thiourea

Database IDs

• MDL Number: MFCD00729524
• PubChem SID: 164287736
• PubChem CID: 2725262

CALCULATED PROPERTIES

• Acid pKa: 13.952177
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.8907598
• LogD (pH = 7.4): 1.8907597
• Log P: 1.89076
• Molar Refractivity: 55.0616 cm^3
• Polarizability: 21.591703 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%