3-amino-1-(2-fluorophenyl)thiourea

• ChemBase ID: 97208
• Molecular Formular: C7H8FN3S
• Molecular Mass: 185.2219232
• Monoisotopic Mass: 185.04229649
• SMILES: N(c1c(cccc1)F)C(=S)NN
• Canonical SMILES: NNC(=S)Nc1ccccc1F
• InChI: InChI=1S/C7H8FN3S/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• InChIKey: TWFLAERJMLKDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-fluorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-fluorophenyl)thiourea
• Synonyms: 4-(2-Fluorophenyl)-3-thiosemicarbazide; 4-(2-Fluorophenyl)-3-thiosemicarbazide; N-(2-Fluorophenyl)hydrazinecarbothioamide 97%; 4-(2-氟苯基)-3-氨基硫脲

Database IDs

• CAS Number: 38985-72-7
• MDL Number: MFCD00041269
• Beilstein Number: 2212143
• PubChem SID: 162083819
• PubChem CID: 737276

CALCULATED PROPERTIES

• Acid pKa: 9.2671
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.6071129
• LogD (pH = 7.4): 1.6078619
• Log P: 1.6135064
• Molar Refractivity: 52.2891 cm^3
• Polarizability: 18.960321 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157(dec.)°C; ca 156°C dec.

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 96%