bis(4-tert-butylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 229969
• Molecular Formular: C23H28N2S
• Molecular Mass: 364.54682
• Monoisotopic Mass: 364.19731991
• SMILES: c1(c(sc(n1)N)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Nc1nc(c(s1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H28N2S/c1-22(2,3)17-11-7-15(8-12-17)19-20(26-21(24)25-19)16-9-13-18(14-10-16)23(4,5)6/h7-14H,1-6H3,(H2,24,25)
• InChIKey: NVGFIKJZRWPKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-tert-butylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: bis(4-tert-butylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4,5-Bis-(4-tert-butyl-phenyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD03965931
• PubChem SID: 164285879
• PubChem CID: 2389932

CALCULATED PROPERTIES

• Acid pKa: 17.068472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.2431345
• LogD (pH = 7.4): 7.2543373
• Log P: 7.2544823
• Molar Refractivity: 112.4564 cm^3
• Polarizability: 45.863045 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.477

Product Information

• Purity: 95%