N-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-N'-(4-methylphenyl)ethanediamide

• ChemBase ID: 57680
• Molecular Formular: C13H15N5O2S2
• Molecular Mass: 337.4205
• Monoisotopic Mass: 337.06671675
• SMILES: s1c(nnc1N)SCCNC(=O)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(=O)NCCSc1nnc(s1)N
• InChI: InChI=1S/C13H15N5O2S2/c1-8-2-4-9(5-3-8)16-11(20)10(19)15-6-7-21-13-18-17-12(14)22-13/h2-5H,6-7H2,1H3,(H2,14,17)(H,15,19)(H,16,20)
• InChIKey: ZAXNHCYZMLGLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-N'-(4-methylphenyl)ethanediamide
• IUPAC Traditional name: N-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-N'-(4-methylphenyl)ethanediamide
• Synonyms: N-{2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]ethyl}-N'-(4-methylphenyl)ethanediamide

Database IDs

• MDL Number: MFCD08133405
• PubChem SID: 162062443
• PubChem CID: 17122302

CALCULATED PROPERTIES

• Acid pKa: 11.311967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5855755
• LogD (pH = 7.4): 1.5855285
• Log P: 1.5855778
• Molar Refractivity: 90.5053 cm^3
• Polarizability: 32.677727 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false