5-(2-ethylphenoxymethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 120507
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: s1c(nnc1COc1c(CC)cccc1)N
• Canonical SMILES: CCc1ccccc1OCc1nnc(s1)N
• InChI: InChI=1S/C11H13N3OS/c1-2-8-5-3-4-6-9(8)15-7-10-13-14-11(12)16-10/h3-6H,2,7H2,1H3,(H2,12,14)
• InChIKey: BTJYBYXAGIBUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethylphenoxymethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-ethylphenoxymethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-((2-ethylphenoxy)methyl)-1,3,4-thiadiazol-2-amine

Database IDs

• PubChem SID: 162214860
• PubChem CID: 936578

CALCULATED PROPERTIES

• Acid pKa: 14.093033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2015727
• LogD (pH = 7.4): 2.201574
• Log P: 2.2015743
• Molar Refractivity: 65.6079 cm^3
• Polarizability: 24.111828 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true