N-ethyl-5-(pyridin-3-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 30666
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: s1c(nnc1NCC)c1cnccc1
• Canonical SMILES: CCNc1nnc(s1)c1cccnc1
• InChI: InChI=1S/C9H10N4S/c1-2-11-9-13-12-8(14-9)7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,11,13)
• InChIKey: QONJAEJWWUUAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-(pyridin-3-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: N-ethyl-5-(pyridin-3-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: Ethyl-(5-pyridin-3-yl-[1,3,4]thiadiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD07788862
• PubChem SID: 160993973
• PubChem CID: 6488197

CALCULATED PROPERTIES

• Acid pKa: 14.30678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0595691
• LogD (pH = 7.4): 1.0691025
• Log P: 1.0692258
• Molar Refractivity: 68.7496 cm^3
• Polarizability: 21.44427 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false