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

• ChemBase ID: 58546
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C)CN
• Canonical SMILES: NCc1nnc(s1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H12N4OS/c1-7-2-4-8(5-3-7)13-10(16)11-15-14-9(6-12)17-11/h2-5H,6,12H2,1H3,(H,13,16)
• InChIKey: IFXNKKHBRLUGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146507
• PubChem SID: 162063309
• PubChem CID: 46318361

CALCULATED PROPERTIES

• Acid pKa: 9.598038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43857113
• LogD (pH = 7.4): 0.8176859
• Log P: 0.93007785
• Molar Refractivity: 69.2415 cm^3
• Polarizability: 25.03873 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