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

• ChemBase ID: 12550
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1nc(sc1COc1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)OCc1nnc(s1)N
• InChI: InChI=1S/C10H11N3OS/c1-7-2-4-8(5-3-7)14-6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: CTCPPJXVAHAECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-p-Tolyloxymethyl-[1,3,4]thiadiazol-2-ylamine; 5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 84138-77-2
• MDL Number: MFCD01043766
• PubChem SID: 160975857
• PubChem CID: 747905

CALCULATED PROPERTIES

• Acid pKa: 14.093033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7570039
• LogD (pH = 7.4): 1.7570056
• Log P: 1.7570057
• Molar Refractivity: 61.0069 cm^3
• Polarizability: 22.277485 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