2-(1H-imidazole-2-carbothioyl)-1H-imidazole

• ChemBase ID: 104702
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: S=C(c1ncc[nH]1)c1ncc[nH]1
• Canonical SMILES: S=C(c1ncc[nH]1)c1ncc[nH]1
• InChI: InChI=1S/C7H6N4S/c12-5(6-8-1-2-9-6)7-10-3-4-11-7/h1-4H,(H,8,9)(H,10,11)
• InChIKey: SIISYXWWQBUDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazole-2-carbothioyl)-1H-imidazole
• IUPAC Traditional name: 2-(1H-imidazole-2-carbothioyl)-1H-imidazole
• Synonyms: Thiocarbonyldiimidazole; 1,1'-THIOCARBONYLDIMIDAZOLE

Database IDs

• CAS Number: 6160-65-2
• PubChem SID: 162091837
• PubChem CID: 11412697

CALCULATED PROPERTIES

• Acid pKa: 10.796546
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59298015
• LogD (pH = 7.4): 0.83641493
• Log P: 0.8406182
• Molar Refractivity: 49.4884 cm^3
• Polarizability: 18.828085 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%

DETAILS

MP Biomedicals - 02156863

Purity: 90%