5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 115382
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(sc(nn1)N)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1nnc(s1)N
• InChI: InChI=1S/C11H13N3S/c1-6-4-7(2)9(8(3)5-6)10-13-14-11(12)15-10/h4-5H,1-3H3,(H2,12,14)
• InChIKey: VBYVGLHVGUXMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-mesityl-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD02664088
• PubChem SID: 162100305
• PubChem CID: 3458420

CALCULATED PROPERTIES

• Acid pKa: 14.921448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.168643
• LogD (pH = 7.4): 3.1686502
• Log P: 3.1686504
• Molar Refractivity: 75.7881 cm^3
• Polarizability: 23.934689 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.003

Product Information

• Purity: 95+%