3-(thiophen-3-yl)-1,2,4-thiadiazol-5-amine

• ChemBase ID: 272636
• Molecular Formular: C6H5N3S2
• Molecular Mass: 183.254
• Monoisotopic Mass: 182.99248918
• SMILES: n1c(nsc1N)c1cscc1
• Canonical SMILES: Nc1snc(n1)c1cscc1
• InChI: InChI=1S/C6H5N3S2/c7-6-8-5(9-11-6)4-1-2-10-3-4/h1-3H,(H2,7,8,9)
• InChIKey: QFXHCHSYJLLXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-yl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(thiophen-3-yl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(thiophen-3-yl)-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD12137276
• PubChem SID: 164328546
• PubChem CID: 43556121

CALCULATED PROPERTIES

• Acid pKa: 14.274776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1803553
• LogD (pH = 7.4): 2.1804514
• Log P: 2.1804526
• Molar Refractivity: 57.7703 cm^3
• Polarizability: 17.366592 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%