4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 36444
• Molecular Formular: C10H10N4OS
• Molecular Mass: 234.2776
• Monoisotopic Mass: 234.05753196
• SMILES: N(c1nnc(s1)C)C(=O)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C10H10N4OS/c1-6-13-14-10(16-6)12-9(15)7-2-4-8(11)5-3-7/h2-5H,11H2,1H3,(H,12,14,15)
• InChIKey: MUMUKRNKRCYTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 4-Amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)-benzamide

Database IDs

• CAS Number: 36855-78-4
• MDL Number: MFCD01666707
• PubChem SID: 160999751
• PubChem CID: 3032935

CALCULATED PROPERTIES

• Acid pKa: 8.4361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8176612
• LogD (pH = 7.4): 0.78231376
• Log P: 0.8185655
• Molar Refractivity: 65.5371 cm^3
• Polarizability: 22.817028 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false