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

• ChemBase ID: 262012
• Molecular Formular: C6H5N3S2
• Molecular Mass: 183.254
• Monoisotopic Mass: 182.99248918
• SMILES: s1c(nnc1N)c1cscc1
• Canonical SMILES: Nc1nnc(s1)c1cscc1
• InChI: InChI=1S/C6H5N3S2/c7-6-9-8-5(11-6)4-1-2-10-3-4/h1-3H,(H2,7,9)
• InChIKey: QLWFTOJLHORYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11137508
• PubChem SID: 164317922
• PubChem CID: 14091161

CALCULATED PROPERTIES

• Acid pKa: 14.753312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4088228
• LogD (pH = 7.4): 1.408828
• Log P: 1.4088281
• Molar Refractivity: 57.7703 cm^3
• Polarizability: 17.367514 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.334

Product Information

• Purity: 95%