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

• ChemBase ID: 58543
• Molecular Formular: C10H10N4OS
• Molecular Mass: 234.2776
• Monoisotopic Mass: 234.05753196
• SMILES: s1c(nnc1C(=O)Nc1ccccc1)CN
• Canonical SMILES: NCc1nnc(s1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C10H10N4OS/c11-6-8-13-14-10(16-8)9(15)12-7-4-2-1-3-5-7/h1-5H,6,11H2,(H,12,15)
• InChIKey: SJKJCOIGLQAIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146504
• PubChem SID: 162063306
• PubChem CID: 46318358

CALCULATED PROPERTIES

• Acid pKa: 9.431246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95197713
• LogD (pH = 7.4): 0.30303317
• Log P: 0.4166565
• Molar Refractivity: 64.2003 cm^3
• Polarizability: 23.281101 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