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

• ChemBase ID: 30058
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: s1c(nnc1COc1c(ccc(c1)C)C(C)C)N
• Canonical SMILES: Cc1ccc(c(c1)OCc1nnc(s1)N)C(C)C
• InChI: InChI=1S/C13H17N3OS/c1-8(2)10-5-4-9(3)6-11(10)17-7-12-15-16-13(14)18-12/h4-6,8H,7H2,1-3H3,(H2,14,16)
• InChIKey: MHYYGZIVELRCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methyl-2-(propan-2-yl)phenoxymethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-isopropyl-5-methylphenoxymethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Isopropyl-5-methyl-phenoxymethyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD01043764
• PubChem SID: 160993365
• PubChem CID: 929444

CALCULATED PROPERTIES

• Acid pKa: 14.093033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.002013
• LogD (pH = 7.4): 3.0020146
• Log P: 3.0020149
• Molar Refractivity: 75.1977 cm^3
• Polarizability: 27.707045 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false