N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide

• ChemBase ID: 240080
• Molecular Formular: C16H17N3OS2
• Molecular Mass: 331.45568
• Monoisotopic Mass: 331.08130418
• SMILES: c1(N(c2c(cc(cc2C)C)C)C(=O)C)nc(cs1)CN=C=S
• Canonical SMILES: S=C=NCc1csc(n1)N(c1c(C)cc(cc1C)C)C(=O)C
• InChI: InChI=1S/C16H17N3OS2/c1-10-5-11(2)15(12(3)6-10)19(13(4)20)16-18-14(8-22-16)7-17-9-21/h5-6,8H,7H2,1-4H3
• InChIKey: RAZLBWKVNMJYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
• IUPAC Traditional name: N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
• Synonyms: N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-mesitylacetamide

Database IDs

• MDL Number: MFCD06358641
• PubChem SID: 164295990
• PubChem CID: 2517629

CALCULATED PROPERTIES

• Acid pKa: 19.329262
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5186367
• LogD (pH = 7.4): 4.5186367
• Log P: 4.5186367
• Molar Refractivity: 92.9813 cm^3
• Polarizability: 35.42224 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%