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

• ChemBase ID: 37604
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: c1(sc(nn1)CC)NC(=O)c1c(N)cccc1
• Canonical SMILES: CCc1nnc(s1)NC(=O)c1ccccc1N
• InChI: InChI=1S/C11H12N4OS/c1-2-9-14-15-11(17-9)13-10(16)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3,(H,13,15,16)
• InChIKey: WUAHPFFXALGJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07397892
• PubChem SID: 161000911
• PubChem CID: 6494479

CALCULATED PROPERTIES

• Acid pKa: 8.114996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1679485
• LogD (pH = 7.4): 2.0966973
• Log P: 2.1691012
• Molar Refractivity: 70.164 cm^3
• Polarizability: 24.648745 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