4-(dimethyl-1,3-thiazol-5-yl)-N-phenyl-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 258645
• Molecular Formular: C14H14BrN3S2
• Molecular Mass: 368.31506
• Monoisotopic Mass: 366.98125146
• SMILES: c1(c2nc(sc2)Nc2ccccc2)c(nc(s1)C)C.Br
• Canonical SMILES: Cc1nc(c(s1)c1csc(n1)Nc1ccccc1)C.Br
• InChI: InChI=1S/C14H13N3S2.BrH/c1-9-13(19-10(2)15-9)12-8-18-14(17-12)16-11-6-4-3-5-7-11;/h3-8H,1-2H3,(H,16,17);1H
• InChIKey: RFUOCPAJCJEVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,3-thiazol-5-yl)-N-phenyl-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(dimethyl-1,3-thiazol-5-yl)-N-phenyl-1,3-thiazol-2-amine hydrobromide
• Synonyms: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-phenyl-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD01419989
• PubChem SID: 164314555
• PubChem CID: 43810792

CALCULATED PROPERTIES

• Acid pKa: 13.213482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.698572
• LogD (pH = 7.4): 3.699215
• Log P: 3.6992238
• Molar Refractivity: 78.0148 cm^3
• Polarizability: 31.085001 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%