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

• ChemBase ID: 97431
• Molecular Formular: C7H8FN3S
• Molecular Mass: 185.2219232
• Monoisotopic Mass: 185.04229649
• SMILES: N(c1ccc(cc1)F)C(=S)NN
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)F
• InChI: InChI=1S/C7H8FN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• InChIKey: HDQJJEUAWXLNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-fluorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(4-fluorophenyl)thiourea
• Synonyms: N-(4-Fluorophenyl)hydrazinecarbothioamide; 4-(4-Fluorophenyl)thiosemicarbazide 97%; 4-(4-Fluorophenyl)-3-thiosemicarbazide; 4-(4-氟苯基)-3-氨基硫脲

Database IDs

• CAS Number: 330-94-9
• MDL Number: MFCD00041294
• Beilstein Number: 2804705
• PubChem SID: 162084038
• PubChem CID: 737149

CALCULATED PROPERTIES

• Acid pKa: 9.461058
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.607134
• LogD (pH = 7.4): 1.6098571
• Log P: 1.6135064
• Molar Refractivity: 52.2891 cm^3
• Polarizability: 18.959398 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-172(dec.)°C; ca 179°C dec.

Safety Information

• Storage Warning: Toxic/Store under Argon/Keep Cold
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 98%