3-amino-1-[4-(benzyloxy)phenyl]thiourea

• ChemBase ID: 52041
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: NNC(=S)Nc1ccc(cc1)OCc1ccccc1
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H15N3OS/c15-17-14(19)16-12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11/h1-9H,10,15H2,(H2,16,17,19)
• InChIKey: SSEUFZMKDSZKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(benzyloxy)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[4-(benzyloxy)phenyl]thiourea
• Synonyms: N-[4-(Benzyloxy)phenyl]hydrazine-1-carbothioamide; 4-[4-(Benzyloxy)phenyl]thiosemicarbazide; 4-(4-Benzyloxyphenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 206559-37-7
• MDL Number: MFCD00041300
• PubChem SID: 162056804
• PubChem CID: 2747162

CALCULATED PROPERTIES

• Acid pKa: 9.50485
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0312383
• LogD (pH = 7.4): 3.034298
• Log P: 3.0376065
• Molar Refractivity: 83.1485 cm^3
• Polarizability: 31.43038 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C; 165-168°C (dec)

Safety Information

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