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

• ChemBase ID: 13943
• Molecular Formular: C6H5N3S2
• Molecular Mass: 183.254
• Monoisotopic Mass: 182.99248918
• SMILES: c1(c2cccs2)sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C6H5N3S2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)
• InChIKey: DADKTCVAPDOGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4683-00-5
• MDL Number: MFCD01043763
• PubChem SID: 160977250
• PubChem CID: 644639

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.483151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4055315
• LogD (pH = 7.4): 1.4055341
• Log P: 1.4055343
• Molar Refractivity: 57.5544 cm^3
• Polarizability: 17.376463 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false