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

• ChemBase ID: 262913
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: s1c(nnc1N)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1nnc(s1)N
• InChI: InChI=1S/C10H11N3S/c1-6-3-4-8(7(2)5-6)9-12-13-10(11)14-9/h3-5H,1-2H3,(H2,11,13)
• InChIKey: LUGKVXLLEIAWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664091
• PubChem SID: 164318823
• PubChem CID: 3791187

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.6552217
• LogD (pH = 7.4): 2.6552289
• Log P: 2.655229
• Molar Refractivity: 70.7469 cm^3
• Polarizability: 22.170818 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.911208
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.34

Product Information

• Purity: 95%