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

• ChemBase ID: 248235
• Molecular Formular: C6H5N3S2
• Molecular Mass: 183.254
• Monoisotopic Mass: 182.99248918
• SMILES: n1c(nsc1N)c1sccc1
• Canonical SMILES: Nc1snc(n1)c1cccs1
• InChI: InChI=1S/C6H5N3S2/c7-6-8-5(9-11-6)4-2-1-3-10-4/h1-3H,(H2,7,8,9)
• InChIKey: CEDMVAQWYXHFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08436227
• PubChem SID: 164304145
• PubChem CID: 16454031

CALCULATED PROPERTIES

• Acid pKa: 14.204196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0825548
• LogD (pH = 7.4): 2.0825822
• Log P: 2.0825825
• Molar Refractivity: 57.5544 cm^3
• Polarizability: 17.376364 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%