(2-phenylethyl)thiourea

• ChemBase ID: 52021
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N(C(=S)N)CCc1ccccc1
• Canonical SMILES: NC(=S)NCCc1ccccc1
• InChI: InChI=1S/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12)
• InChIKey: OFVGPHQYOCKLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylethyl)thiourea
• IUPAC Traditional name: 2-phenylethylthiourea
• Synonyms: 1-(β-Phenethyl)-2-thiourea; N-Phenethylthiourea; N-(2-Phenylethyl)thiourea; N-phenethylthiourea; N-(2-苯乙基)硫脲

Database IDs

• CAS Number: 6815-00-5
• MDL Number: MFCD00041194
• Beilstein Number: 2092343
• PubChem SID: 162056784
• PubChem CID: 735845

CALCULATED PROPERTIES

• Acid pKa: 14.770979
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.7628461
• LogD (pH = 7.4): 1.7628461
• Log P: 1.7628461
• Molar Refractivity: 55.3978 cm^3
• Polarizability: 21.59411 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C; 137°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 97%; 98%