K22

4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-THIONE

Created:	2007-03-12
Last modified:	2011-06-04

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1 entries where K22 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	6

2D diagram of K22

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Chemical Component Summary
Name	4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-THIONE
Systematic Name (OpenEye OEToolkits)	4,5,6,7-tetrabromo-1,3-dihydrobenzimidazole-2-thione
Formula	C₇ H₂ Br₄ N₂ S
Molecular Weight	465.785
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1c2c(c(Br)c(Br)c1Br)NC(=S)N2
SMILES	CACTVS	3.341	Brc1c(Br)c(Br)c2NC(=S)Nc2c1Br
SMILES	OpenEye OEToolkits	1.5.0	c12c(c(c(c(c1Br)Br)Br)Br)NC(=S)N2
Canonical SMILES	CACTVS	3.341	Brc1c(Br)c(Br)c2NC(=S)Nc2c1Br
Canonical SMILES	OpenEye OEToolkits	1.5.0	c12c(c(c(c(c1Br)Br)Br)Br)NC(=S)N2
InChI	InChI	1.03	InChI=1S/C7H2Br4N2S/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)
InChIKey	InChI	1.03	GYVCACUYQFXPLN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	9981969
ChEMBL	CHEMBL608394

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