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

• ChemBase ID: 36132
• Molecular Formular: C12H14N4OS2
• Molecular Mass: 294.39576
• Monoisotopic Mass: 294.06090309
• SMILES: c1(sc(nn1)C)NC(=O)CCSc1ccc(N)cc1
• Canonical SMILES: O=C(Nc1nnc(s1)C)CCSc1ccc(cc1)N
• InChI: InChI=1S/C12H14N4OS2/c1-8-15-16-12(19-8)14-11(17)6-7-18-10-4-2-9(13)3-5-10/h2-5H,6-7,13H2,1H3,(H,14,16,17)
• InChIKey: DPWMFTDYNRUJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09669475
• PubChem SID: 160999439
• PubChem CID: 19059118

CALCULATED PROPERTIES

• Acid pKa: 10.448338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3736402
• LogD (pH = 7.4): 1.3997012
• Log P: 1.4004178
• Molar Refractivity: 81.873 cm^3
• Polarizability: 29.549522 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