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

• ChemBase ID: 57684
• Molecular Formular: C13H16N4OS2
• Molecular Mass: 308.42234
• Monoisotopic Mass: 308.07655315
• SMILES: s1c(nnc1N)SCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCSc1nnc(s1)N
• InChI: InChI=1S/C13H16N4OS2/c1-8-3-4-9(2)10(7-8)15-11(18)5-6-19-13-17-16-12(14)20-13/h3-4,7H,5-6H2,1-2H3,(H2,14,16)(H,15,18)
• InChIKey: DVIALZWNORIQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08133408
• PubChem SID: 162062447
• PubChem CID: 17122304

CALCULATED PROPERTIES

• Acid pKa: 14.101252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.988444
• LogD (pH = 7.4): 2.9884458
• Log P: 2.9884458
• Molar Refractivity: 86.988 cm^3
• Polarizability: 31.329464 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