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

• ChemBase ID: 312647
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: s1c(nnc1COc1c(C(C)C)cccc1)N
• Canonical SMILES: Nc1nnc(s1)COc1ccccc1C(C)C
• InChI: InChI=1S/C12H15N3OS/c1-8(2)9-5-3-4-6-10(9)16-7-11-14-15-12(13)17-11/h3-6,8H,7H2,1-2H3,(H2,13,15)
• InChIKey: SOCWLPPARVIIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400739-14-2
• MDL Number: MFCD07754685

CALCULATED PROPERTIES

• 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: 25.946339 Å^3
• Polar Surface Area: 61.03 Å^2