N-ethyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 89767
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: s1c(nnc1)NCC
• Canonical SMILES: CCNc1nncs1
• InChI: InChI=1S/C4H7N3S/c1-2-5-4-7-6-3-8-4/h3H,2H2,1H3,(H,5,7)
• InChIKey: PINNQKFNRKECFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 2-ethylamino-1,3,4-thiadiazole
• Synonyms: 2-(ethylamino)-1,3,4-thiadiazole; N-Ethyl-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 13275-68-8
• MDL Number: MFCD00051319
• PubChem SID: 162076623
• PubChem CID: 221042

CALCULATED PROPERTIES

• Acid pKa: 13.897317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26212156
• LogD (pH = 7.4): 0.2621278
• Log P: 0.262128
• Molar Refractivity: 35.8049 cm^3
• Polarizability: 12.122212 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true