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

• ChemBase ID: 235916
• Molecular Formular: C9H11N3OS2
• Molecular Mass: 241.33314
• Monoisotopic Mass: 241.03435399
• SMILES: c1(nc(cs1)CN=C=S)N(C(=O)C)CC
• Canonical SMILES: S=C=NCc1csc(n1)N(C(=O)C)CC
• InChI: InChI=1S/C9H11N3OS2/c1-3-12(7(2)13)9-11-8(5-15-9)4-10-6-14/h5H,3-4H2,1-2H3
• InChIKey: HEUJMDFETFTSJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342778
• PubChem SID: 164291826
• PubChem CID: 2081015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6772221
• LogD (pH = 7.4): 1.6772223
• Log P: 1.6772223
• Molar Refractivity: 62.8287 cm^3
• Polarizability: 24.262247 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%