3-amino-1-(4-phenoxyphenyl)thiourea

• ChemBase ID: 52184
• Molecular Formular: C13H13N3OS
• Molecular Mass: 259.32682
• Monoisotopic Mass: 259.07793305
• SMILES: NNC(=S)Nc1ccc(cc1)Oc1ccccc1
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H13N3OS/c14-16-13(18)15-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,18)
• InChIKey: KIHDOYIABVFNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-phenoxyphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(4-phenoxyphenyl)thiourea
• Synonyms: 4-(4-Phenoxyphenyl)-3-thiosemicarbazide; 4-(4-Phenoxyphenyl)-3-thiosemicarbazide; 4-(4-苯氧基苯基)-3-氨基硫脲

Database IDs

• CAS Number: 206761-85-5
• MDL Number: MFCD00041299
• PubChem SID: 162056947
• PubChem CID: 2760348

CALCULATED PROPERTIES

• Acid pKa: 9.490841
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.9647222
• LogD (pH = 7.4): 2.9676778
• Log P: 2.9710917
• Molar Refractivity: 78.3135 cm^3
• Polarizability: 29.647703 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140°C (dec); ca 140°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%