5-{[2-(thiophen-2-yl)ethyl]amino}-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 252249
• Molecular Formular: C8H9N3S3
• Molecular Mass: 243.37216
• Monoisotopic Mass: 242.9958603
• SMILES: s1c(nnc1NCCc1sccc1)S
• Canonical SMILES: Sc1nnc(s1)NCCc1cccs1
• InChI: InChI=1S/C8H9N3S3/c12-8-11-10-7(14-8)9-4-3-6-2-1-5-13-6/h1-2,5H,3-4H2,(H,9,10)(H,11,12)
• InChIKey: FTFAPWVWFHWHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(thiophen-2-yl)ethyl]amino}-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-{[2-(thiophen-2-yl)ethyl]amino}-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(2-thien-2-ylethyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD08444241
• PubChem SID: 164308159
• PubChem CID: 9504090

CALCULATED PROPERTIES

• Acid pKa: 7.2116594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6007524
• LogD (pH = 7.4): 2.227875
• Log P: 2.608793
• Molar Refractivity: 64.9073 cm^3
• Polarizability: 23.363205 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%