5-[2-(propan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 17973
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1(sc(nn1)N)c1c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1c1nnc(s1)N)C
• InChI: InChI=1S/C11H13N3OS/c1-7(2)15-9-6-4-3-5-8(9)10-13-14-11(12)16-10/h3-7H,1-2H3,(H2,12,14)
• InChIKey: SDKMHCZYDJKJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(propan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-isopropoxyphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Isopropoxy-phenyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD00448286
• PubChem SID: 160981280
• PubChem CID: 6486627

CALCULATED PROPERTIES

• Acid pKa: 14.670232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2440934
• LogD (pH = 7.4): 2.244098
• Log P: 2.244098
• Molar Refractivity: 76.2951 cm^3
• Polarizability: 24.85649 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false