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

• ChemBase ID: 37105
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1c(sc(n1)c1ccccc1OCC)NCC
• Canonical SMILES: CCNc1nnc(s1)c1ccccc1OCC
• InChI: InChI=1S/C12H15N3OS/c1-3-13-12-15-14-11(17-12)9-7-5-6-8-10(9)16-4-2/h5-8H,3-4H2,1-2H3,(H,13,15)
• InChIKey: MFWJAUMBIMIYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenyl)-N-ethyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-ethoxyphenyl)-N-ethyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Ethoxyphenyl)-N-ethyl-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01821405
• PubChem SID: 161000412
• PubChem CID: 25220458

CALCULATED PROPERTIES

• Acid pKa: 14.278086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4860313
• LogD (pH = 7.4): 2.4860349
• Log P: 2.4860349
• Molar Refractivity: 82.1183 cm^3
• Polarizability: 26.695898 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false