3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide

• ChemBase ID: 57672
• Molecular Formular: C11H12N4OS2
• Molecular Mass: 280.36918
• Monoisotopic Mass: 280.04525302
• SMILES: s1c(nnc1N)SCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCSc1nnc(s1)N
• InChI: InChI=1S/C11H12N4OS2/c12-10-14-15-11(18-10)17-7-6-9(16)13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14)(H,13,16)
• InChIKey: BWQSMAVPNDQMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
• IUPAC Traditional name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
• Synonyms: 3-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-N-phenylpropanamide

Database IDs

• MDL Number: MFCD06755981
• PubChem SID: 162062435
• PubChem CID: 17383482

CALCULATED PROPERTIES

• Acid pKa: 13.997514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9616013
• LogD (pH = 7.4): 1.9616029
• Log P: 1.961603
• Molar Refractivity: 76.9056 cm^3
• Polarizability: 27.812876 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false