5,5'-Thiobis[1-methyl-4-nitro-1H-Imidazole - CAS 13755-68-5
Catalog: |
BB057432 |
Product Name: |
5,5'-Thiobis[1-methyl-4-nitro-1H-Imidazole |
CAS: |
13755-68-5 |
Synonyms: |
NSC 138281 |
IUPAC Name: | 1-methyl-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-4-nitroimidazole |
Description: | 5,5'-Thiobis[1-methyl-4-nitro-1H-Imidazole, is a chemical reactant used in the synthesis of other compounds. They've also shown to exhibit activity against human tuberculosis in vitro but are inactive in vivo. |
Molecular Weight: | 284.25 |
Molecular Formula: | C8H8N6O4S |
Canonical SMILES: | CN1C=NC(=C1SC2=C(N=CN2C)[N+](=O)[O-])[N+](=O)[O-] |
InChI: | InChI=1S/C8H8N6O4S/c1-11-3-9-5(13(15)16)7(11)19-8-6(14(17)18)10-4-12(8)2/h3-4H,1-2H3 |
InChI Key: | CESYRHOMAKZIQW-UHFFFAOYSA-N |
References: | Kochergin, P. M., et al. Khimiya Geterotsiklicheskikh Soedinenii, Issue 5 (1966 ). |
Complexity: | 339 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 284.03277393 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 284.03277393 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 153Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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