N-[4-(propan-2-yl)phenyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 229632
• Molecular Formular: C16H16N2S
• Molecular Mass: 268.37664
• Monoisotopic Mass: 268.10341952
• SMILES: c1(nc2c(s1)cccc2)Nc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)Nc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C16H16N2S/c1-11(2)12-7-9-13(10-8-12)17-16-18-14-5-3-4-6-15(14)19-16/h3-11H,1-2H3,(H,17,18)
• InChIKey: MQBUFHMBMYWOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(4-isopropyl-phenyl)-amine

Database IDs

• MDL Number: MFCD02724569
• PubChem SID: 164285542
• PubChem CID: 2360618

CALCULATED PROPERTIES

• Acid pKa: 13.363601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.481692
• LogD (pH = 7.4): 5.482644
• Log P: 5.4826565
• Molar Refractivity: 79.279 cm^3
• Polarizability: 31.836945 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.033

Product Information

• Purity: 95%