2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide

• ChemBase ID: 82398
• Molecular Formular: C5H5Cl2N3S
• Molecular Mass: 210.0843
• Monoisotopic Mass: 208.95812354
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=S)N
• Canonical SMILES: NC(=S)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C5H5Cl2N3S/c6-4-5(7)10(2-9-4)1-3(8)11/h2H,1H2,(H2,8,11)
• InChIKey: LDYDMLUTTJALOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)ethanethioamide
• Synonyms: 2-(4,5-Dichloro-1H-imidazol-1-yl)ethanethioamide

Database IDs

• CAS Number: 175201-50-0
• MDL Number: MFCD00084996
• PubChem SID: 162069517
• PubChem CID: 2778489

CALCULATED PROPERTIES

• Acid pKa: 11.71648
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.77816284
• LogD (pH = 7.4): 0.7796198
• Log P: 0.7826393
• Molar Refractivity: 50.4792 cm^3
• Polarizability: 19.341808 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%