5-(aminomethyl)-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

• ChemBase ID: 58541
• Molecular Formular: C10H9FN4OS
• Molecular Mass: 252.2680632
• Monoisotopic Mass: 252.04811015
• SMILES: s1c(nnc1C(=O)Nc1ccccc1F)CN
• Canonical SMILES: NCc1nnc(s1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C10H9FN4OS/c11-6-3-1-2-4-7(6)13-9(16)10-15-14-8(5-12)17-10/h1-4H,5,12H2,(H,13,16)
• InChIKey: HOZDBNWNZSDJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• IUPAC Traditional name: 5-(aminomethyl)-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• Synonyms: 5-(Aminomethyl)-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

Database IDs

• MDL Number: MFCD15146502
• PubChem SID: 162063304
• PubChem CID: 46318356

CALCULATED PROPERTIES

• Acid pKa: 7.42687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8059657
• LogD (pH = 7.4): 0.10942965
• Log P: 0.15032703
• Molar Refractivity: 64.4167 cm^3
• Polarizability: 23.039528 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false