QH3

3,4-dichlorobenzyl carbamimidothioate

Created:	2014-04-19
Last modified:	2014-06-11

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1 entries where QH3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	6

2D diagram of QH3

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Chemical Component Summary
Name	3,4-dichlorobenzyl carbamimidothioate
Systematic Name (OpenEye OEToolkits)	(3,4-dichlorophenyl)methyl carbamimidothioate
Formula	C₈ H₈ Cl₂ N₂ S
Molecular Weight	235.134
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)CSC(=[N@H])N
SMILES	CACTVS	3.385	NC(=N)SCc1ccc(Cl)c(Cl)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1CSC(=N)N)Cl)Cl
Canonical SMILES	CACTVS	3.385	NC(=N)SCc1ccc(Cl)c(Cl)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(\N)/SCc1ccc(c(c1)Cl)Cl
InChI	InChI	1.03	InChI=1S/C8H8Cl2N2S/c9-6-2-1-5(3-7(6)10)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKey	InChI	1.03	LZTCFLDZLBOLDW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	348494
ChEMBL	CHEMBL1229059

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