5-[4-(propan-2-yl)phenoxymethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 120523
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: s1c(nnc1COc1ccc(cc1)C(C)C)N
• Canonical SMILES: CC(c1ccc(cc1)OCc1nnc(s1)N)C
• InChI: InChI=1S/C12H15N3OS/c1-8(2)9-3-5-10(6-4-9)16-7-11-14-15-12(13)17-11/h3-6,8H,7H2,1-2H3,(H2,13,15)
• InChIKey: LBZPSEHVIARHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(propan-2-yl)phenoxymethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-isopropylphenoxymethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-((4-isopropylphenoxy)methyl)-1,3,4-thiadiazol-2-amine

Database IDs

• PubChem SID: 162214876
• PubChem CID: 933320

CALCULATED PROPERTIES

• Acid pKa: 14.093033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4885917
• LogD (pH = 7.4): 2.4885933
• Log P: 2.4885933
• Molar Refractivity: 70.1565 cm^3
• Polarizability: 25.94484 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true