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

• ChemBase ID: 273532
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: s1c(nnc1Cc1cscc1)N
• Canonical SMILES: Nc1nnc(s1)Cc1cscc1
• InChI: InChI=1S/C7H7N3S2/c8-7-10-9-6(12-7)3-5-1-2-11-4-5/h1-2,4H,3H2,(H2,8,10)
• InChIKey: IXDWAOROOBGUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02656600
• PubChem SID: 164329442
• PubChem CID: 17603857

CALCULATED PROPERTIES

• Acid pKa: 14.865631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.341448
• LogD (pH = 7.4): 1.3414623
• Log P: 1.3414625
• Molar Refractivity: 51.8313 cm^3
• Polarizability: 18.45671 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%