[(2-fluorophenyl)amino]thiourea

• ChemBase ID: 39689
• Molecular Formular: C7H8FN3S
• Molecular Mass: 185.2219232
• Monoisotopic Mass: 185.04229649
• SMILES: C(=S)(NNc1c(F)cccc1)N
• Canonical SMILES: NC(=S)NNc1ccccc1F
• InChI: InChI=1S/C7H8FN3S/c8-5-3-1-2-4-6(5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)
• InChIKey: BMQQMLWXGQUWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)amino]thiourea
• IUPAC Traditional name: (2-fluorophenyl)aminothiourea
• Synonyms: 2-(2-Fluorophenyl)-1-hydrazinecarbothioamide; 2-(2-Fluorophenyl)hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD03791139
• PubChem SID: 161002996
• PubChem CID: 2782954

CALCULATED PROPERTIES

• Acid pKa: 13.803918
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.7709407
• LogD (pH = 7.4): 1.7709408
• Log P: 1.7709408
• Molar Refractivity: 51.0305 cm^3
• Polarizability: 18.68204 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 201 °C; 198-201°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%