2-(1,3-benzothiazol-2-yl)ethanethioamide

• ChemBase ID: 248405
• Molecular Formular: C9H8N2S2
• Molecular Mass: 208.30322
• Monoisotopic Mass: 208.01289027
• SMILES: c1(nc2c(s1)cccc2)CC(=S)N
• Canonical SMILES: NC(=S)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H8N2S2/c10-8(12)5-9-11-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H2,10,12)
• InChIKey: CUNDVZRXLHKFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)ethanethioamide
• Synonyms: 2-(1,3-benzothiazol-2-yl)ethanethioamide

Database IDs

• MDL Number: MFCD00206440
• PubChem SID: 164304315
• PubChem CID: 700513

CALCULATED PROPERTIES

• Acid pKa: 12.320134
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.211536
• LogD (pH = 7.4): 2.211618
• Log P: 2.2116919
• Molar Refractivity: 57.7266 cm^3
• Polarizability: 23.897198 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.452

Product Information

• Purity: 95%