copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate

C18H18CuN6OS2 — CID 162159955

IUPACcopper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate
SMILESCNC([S-])=NN=C(C(=NN=C([S-])NC)c1ccc(O)cc1)c1ccccc1.[Cu+2]
InChIInChI=1S/C18H20N6OS2.Cu/c1-19-17(26)23-21-15(12-6-4-3-5-7-12)16(22-24-18(27)20-2)13-8-10-14(25)11-9-13;/h3-11,25H,1-2H3,(H2,19,23,26)(H2,20,24,27);/q;+2/p-2
InChIKeyZMIMEYNRDWXEIY-UHFFFAOYSA-L
MW462.06 g/mol
LogP1.74
Rot. Bonds5

About copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate

copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate (PubChem CID 162159955) has the molecular formula C18H18CuN6OS2 and a molecular weight of 462.06 g/mol. Its IUPAC name is copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate.

Molecular Properties

Compound Namecopper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate
PubChem CID162159955
Molecular FormulaC18H18CuN6OS2
Molecular Weight462.06 g/mol
Exact Mass461.03
IUPAC Namecopper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate
SMILESCNC([S-])=NN=C(C(=NN=C([S-])NC)c1ccc(O)cc1)c1ccccc1.[Cu+2]
InChIInChI=1S/C18H20N6OS2.Cu/c1-19-17(26)23-21-15(12-6-4-3-5-7-12)16(22-24-18(27)20-2)13-8-10-14(25)11-9-13;/h3-11,25H,1-2H3,(H2,19,23,26)(H2,20,24,27);/q;+2/p-2
InChIKeyZMIMEYNRDWXEIY-UHFFFAOYSA-L
XLogP1.74
TPSA93.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.06
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 142539232
copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
CID 158153574
copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate
CID 142539202
copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate
CID 142539531
copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate
CID 142539464
pentacopper;N'-[[2-(4-aminophenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-ethoxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;N-methyl-N'-[[1-(4-methylsulfanylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;pentabromide
CID 160643491
copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
CID 158194996
copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-phenyl-2-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]ethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 142539101
4-(1,2-dimethoxy-2-phenylethenyl)phenol
CID 91321560
copper N'-[(E)-[(2E)-1-(4-bromophenyl)-2-phenyl-2-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]ethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 142539489
copper N'-[(E)-[(2E)-1-(4-acetamidophenyl)-2-phenyl-2-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]ethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 142539268
copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
CID 160925175

Frequently Asked Questions

What is the IUPAC name of copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate?
The IUPAC name of copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate (CID 162159955) is copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate.
What is the SMILES notation for copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate?
The canonical SMILES for copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate is CNC([S-])=NN=C(C(=NN=C([S-])NC)c1ccc(O)cc1)c1ccccc1.[Cu+2].
What is the InChIKey of copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate?
The InChIKey is ZMIMEYNRDWXEIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H20N6OS2.Cu/c1-19-17(26)23-21-15(12-6-4-3-5-7-12)16(22-24-18(27)20-2)13-8-10-14(25)11-9-13;/h3-11,25H,1-2H3,(H2,19,23,26)(H2,20,24,27);/q;+2/p-2.
What are the key properties of copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate?
copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate has a molecular weight of 462.06 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate is sourced from PubChem (CID 162159955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).