ISDA: 4FEA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 0TE

IUPAC Name: (T-4-R)-chlorido{methyl 2-[(pyridin-2-yl)(pyridin-2-yl-kappaN)methylidene]hydrazine-1-carbodithioato-kappa~2~N~2~,S'}copper

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C(c1ccccn1)c1cccc[nH]1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C13 H12 Cl Cu N4 S2

Molecular weight: 387.390

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(T-4-R)-chlorido{methyl 2-[(pyridin-2-yl)(pyridin-2-yl-kappaN)methylidene]hydrazine-1-carbodithioato-kappa~2~N~2~,S'}copper
OpenEye OEToolkits	3.1.0.0	2-chloranyl-4-methylsulfanyl-7-pyridin-2-yl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CSC=1NN2=C(c3ccccn3[Cu]2(Cl)S=1)c1ccccn1
InChI	InChI	1.06	InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11;;/h2-9H,1H3,(H,17,18);1H;/q;;+1/p-1
InChIKey	InChI	1.06	HIICYICRIXTSNL-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	CSC(=S)NN=C(c1ccccn1)c2ccccn2.Cl[Cu]
SMILES	CACTVS	3.385	CSC(=S)NN=C(c1ccccn1)c2ccccn2.Cl[Cu]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CSC1=[S][Cu]2([N]3=C(C=CC=C3)C(=[N]2N1)c4ccccn4)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CSC1=[S][Cu]2([N]3=C(C=CC=C3)C(=[N]2N1)c4ccccn4)Cl