(3-phenoxyphenyl)thiourea

• ChemBase ID: 285131
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: C(=S)(Nc1cc(Oc2ccccc2)ccc1)N
• Canonical SMILES: NC(=S)Nc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H12N2OS/c14-13(17)15-10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H3,14,15,17)
• InChIKey: NYAJJEYQQQLXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenoxyphenyl)thiourea
• IUPAC Traditional name: 3-phenoxyphenylthiourea
• Synonyms: (3-phenoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD16248006
• PubChem SID: 180670662
• PubChem CID: 5277305

CALCULATED PROPERTIES

• Acid pKa: 9.425103
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.2675183
• LogD (pH = 7.4): 3.263692
• Log P: 3.2675674
• Molar Refractivity: 73.8294 cm^3
• Polarizability: 28.226223 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.843

Product Information

• Purity: 95%