3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-amine

• ChemBase ID: 43857
• Molecular Formular: C9H8FN3S
• Molecular Mass: 209.2433232
• Monoisotopic Mass: 209.04229649
• SMILES: n1c(nsc1N)c1cc(c(cc1)C)F
• Canonical SMILES: Nc1snc(n1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C9H8FN3S/c1-5-2-3-6(4-7(5)10)8-12-9(11)14-13-8/h2-4H,1H3,(H2,11,12,13)
• InChIKey: XJEDTOZNDHWOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(3-Fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-ylamine; 5-Amino-3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazole

Database IDs

• MDL Number: MFCD09865007
• PubChem SID: 162048620
• PubChem CID: 42544101

CALCULATED PROPERTIES

• Acid pKa: 14.289483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0895872
• LogD (pH = 7.4): 3.0897276
• Log P: 3.0897293
• Molar Refractivity: 65.9221 cm^3
• Polarizability: 20.113434 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%