2-amino-2-(4-fluorophenyl)ethanethioamide

• ChemBase ID: 278762
• Molecular Formular: C8H9FN2S
• Molecular Mass: 184.2338632
• Monoisotopic Mass: 184.04704752
• SMILES: C(=S)(C(c1ccc(cc1)F)N)N
• Canonical SMILES: NC(c1ccc(cc1)F)C(=S)N
• InChI: InChI=1S/C8H9FN2S/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H2,11,12)
• InChIKey: OHWCJIJJVJFKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-fluorophenyl)ethanethioamide
• IUPAC Traditional name: 2-amino-2-(4-fluorophenyl)ethanethioamide
• Synonyms: 2-amino-2-(4-fluorophenyl)ethanethioamide

Database IDs

• MDL Number: MFCD19982625
• PubChem SID: 164334672
• PubChem CID: 54594979

CALCULATED PROPERTIES

• Acid pKa: 11.342482
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.8439715
• LogD (pH = 7.4): -0.51172274
• Log P: 1.0145828
• Molar Refractivity: 50.3908 cm^3
• Polarizability: 19.750957 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.47

Product Information

• Purity: 95%