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

• ChemBase ID: 36135
• Molecular Formular: C13H16N4OS3
• Molecular Mass: 340.48734
• Monoisotopic Mass: 340.04862415
• SMILES: c1(sc(nn1)SCC)NC(=O)C(Sc1ccc(N)cc1)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)C(Sc1ccc(cc1)N)C
• InChI: InChI=1S/C13H16N4OS3/c1-3-19-13-17-16-12(21-13)15-11(18)8(2)20-10-6-4-9(14)5-7-10/h4-8H,3,14H2,1-2H3,(H,15,16,18)
• InChIKey: TWLIBCWQVCXMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]propanamide

Database IDs

• MDL Number: MFCD09669477
• PubChem SID: 160999442
• PubChem CID: 19059120

CALCULATED PROPERTIES

• Acid pKa: 10.262357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9513724
• LogD (pH = 7.4): 2.966279
• Log P: 2.9670458
• Molar Refractivity: 94.3552 cm^3
• Polarizability: 34.549015 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false