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

• ChemBase ID: 238945
• Molecular Formular: C15H15N3OS2
• Molecular Mass: 317.4291
• Monoisotopic Mass: 317.06565412
• SMILES: c1(N(c2c(cc(cc2)C)C)C(=O)C)nc(cs1)CN=C=S
• Canonical SMILES: S=C=NCc1csc(n1)N(c1ccc(cc1C)C)C(=O)C
• InChI: InChI=1S/C15H15N3OS2/c1-10-4-5-14(11(2)6-10)18(12(3)19)15-17-13(8-21-15)7-16-9-20/h4-6,8H,7H2,1-3H3
• InChIKey: OHZHRRZVLYRDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655192
• PubChem SID: 164294855
• PubChem CID: 4520015

CALCULATED PROPERTIES

• Acid pKa: 19.330296
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0052156
• LogD (pH = 7.4): 4.0052156
• Log P: 4.0052156
• Molar Refractivity: 87.9401 cm^3
• Polarizability: 33.65823 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%