[4-(benzyloxy)phenyl]thiourea

• ChemBase ID: 52042
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: N(C(=S)N)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: NC(=S)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H14N2OS/c15-14(18)16-12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,15,16,18)
• InChIKey: TVUKNBBQSFMNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)phenyl]thiourea
• IUPAC Traditional name: 4-(benzyloxy)phenylthiourea
• Synonyms: 1-(4-Benzyloxyphenyl)-2-thiourea; 1-[4-(Benzyloxy)phenyl]thiourea 98%; N-[4-(benzyloxy)phenyl]thiourea

Database IDs

• CAS Number: 65069-53-6
• MDL Number: MFCD00060457
• PubChem SID: 162056805
• PubChem CID: 2060579

CALCULATED PROPERTIES

• Acid pKa: 9.563356
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3340464
• LogD (pH = 7.4): 3.3312595
• Log P: 3.3340821
• Molar Refractivity: 78.6644 cm^3
• Polarizability: 30.008432 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C; 195-197°C
• Hydrophobicity(logP): 2.616

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%