2-(pyridin-4-yl)-1H-imidazole-4,5-dicarbothioamide

• ChemBase ID: 298861
• Molecular Formular: C10H9N5S2
• Molecular Mass: 263.34196
• Monoisotopic Mass: 263.02993731
• SMILES: c1cnccc1c1[nH]c(c(n1)C(=S)N)C(=S)N
• Canonical SMILES: NC(=S)c1[nH]c(nc1C(=S)N)c1ccncc1
• InChI: InChI=1S/C10H9N5S2/c11-8(16)6-7(9(12)17)15-10(14-6)5-1-3-13-4-2-5/h1-4H,(H2,11,16)(H2,12,17)(H,14,15)
• InChIKey: DZNBSARSJBFIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1H-imidazole-4,5-dicarbothioamide
• IUPAC Traditional name: 2-(pyridin-4-yl)-1H-imidazole-4,5-dicarbothioamide
• Synonyms: 2-(4-Pyridyl)imidazole-4,5-dithiocarboxamide; 2-(4-吡啶基)咪唑-4,5-二硫代甲酰胺

Database IDs

• MDL Number: MFCD20265330
• PubChem SID: 180684392
• PubChem CID: 73995943

CALCULATED PROPERTIES

• Acid pKa: 7.540011
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.424851
• LogD (pH = 7.4): 0.24890344
• Log P: 0.44874483
• Molar Refractivity: 85.6016 cm^3
• Polarizability: 28.943377 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%