(2-phenoxyphenyl)thiourea

• ChemBase ID: 238381
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: C(=S)(Nc1c(Oc2ccccc2)cccc1)N
• Canonical SMILES: NC(=S)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C13H12N2OS/c14-13(17)15-11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H3,14,15,17)
• InChIKey: WKPZJSIVHLJVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenoxyphenyl)thiourea
• IUPAC Traditional name: 2-phenoxyphenylthiourea
• Synonyms: (2-phenoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD03305347
• PubChem SID: 164294291
• PubChem CID: 1479735

CALCULATED PROPERTIES

• Acid pKa: 9.332705
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.2675068
• LogD (pH = 7.4): 3.2627788
• Log P: 3.2675674
• Molar Refractivity: 73.8294 cm^3
• Polarizability: 28.2275 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.843

Product Information

• Purity: 95%