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
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