CJ3

1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide

Created:	2015-07-09
Last modified:	2015-12-09

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1 entries where CJ3 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

2D diagram of CJ3

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Chemical Component Summary
Name	1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
Systematic Name (OpenEye OEToolkits)	1-oxidanyl-2,3,1-benzodiazaborinine-2-carbothioamide
Formula	C₈ H₈ B N₃ O S
Molecular Weight	205.045
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	B2(O)c1ccccc1C=NN2C(=S)N
SMILES	CACTVS	3.385	NC(=S)N1N=Cc2ccccc2B1O
SMILES	OpenEye OEToolkits	1.9.2	B1(c2ccccc2C=NN1C(=S)N)O
Canonical SMILES	CACTVS	3.385	NC(=S)N1N=Cc2ccccc2B1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	B1(c2ccccc2C=NN1C(=S)N)O
InChI	InChI	1.03	InChI=1S/C8H8BN3OS/c10-8(14)12-9(13)7-4-2-1-3-6(7)5-11-12/h1-5,13H,(H2,10,14)
InChIKey	InChI	1.03	TVUCBNKINJLIPR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	25141231
CCDC/CSD	MORSOC

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