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

Technical Data

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:	153Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2