6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

• ChemBase ID: 248431
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: n12c(c(nc1scn2)c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1nc2n(c1N)ncs2
• InChI: InChI=1S/C11H10N4S/c1-7-3-2-4-8(5-7)9-10(12)15-11(14-9)16-6-13-15/h2-6H,12H2,1H3
• InChIKey: KRQJIOVTUDXCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
• IUPAC Traditional name: 6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
• Synonyms: 6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

Database IDs

• PubChem SID: 164304341
• PubChem CID: 71758487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3928974
• LogD (pH = 7.4): 2.398034
• Log P: 2.3981
• Molar Refractivity: 85.3682 cm^3
• Polarizability: 24.93909 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.535

Product Information

• Purity: null%