copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate

C17H15ClCuN6S2 — CID 142539232

IUPACcopper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
SMILESCN/C([S-])=N/N=C(C(=N/N=C(/N)[S-])/c1ccccc1)\c1ccc(Cl)cc1.[Cu+2]
InChIInChI=1S/C17H17ClN6S2.Cu/c1-20-17(26)24-22-15(12-7-9-13(18)10-8-12)14(21-23-16(19)25)11-5-3-2-4-6-11;/h2-10H,1H3,(H3,19,23,25)(H2,20,24,26);/q;+2/p-2/b21-14+,22-15+;
InChIKeyGHQWIOHVXYPQPK-NEBMHGEDSA-L
MW466.48 g/mol
LogP2.43
Rot. Bonds5

About copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate

copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate (PubChem CID 142539232) has the molecular formula C17H15ClCuN6S2 and a molecular weight of 466.48 g/mol. Its IUPAC name is copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate.

Molecular Properties

Compound Namecopper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
PubChem CID142539232
Molecular FormulaC17H15ClCuN6S2
Molecular Weight466.48 g/mol
Exact Mass464.98
IUPAC Namecopper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
SMILESCN/C([S-])=N/N=C(C(=N/N=C(/N)[S-])/c1ccccc1)\c1ccc(Cl)cc1.[Cu+2]
InChIInChI=1S/C17H17ClN6S2.Cu/c1-20-17(26)24-22-15(12-7-9-13(18)10-8-12)14(21-23-16(19)25)11-5-3-2-4-6-11;/h2-10H,1H3,(H3,19,23,25)(H2,20,24,26);/q;+2/p-2/b21-14+,22-15+;
InChIKeyGHQWIOHVXYPQPK-NEBMHGEDSA-L
XLogP2.43
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 162159955
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'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
CID 158153574
copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate
CID 142539464
copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
CID 158194996
copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
CID 160925175
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
2-(4-chlorophenyl)-2-hydrazinylidene-1-phenylethanone
CID 154386910
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-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide
CID 160621494
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

Frequently Asked Questions

What is the IUPAC name of copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate?
The IUPAC name of copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate (CID 142539232) is copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate.
What is the SMILES notation for copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate?
The canonical SMILES for copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate is CN/C([S-])=N/N=C(C(=N/N=C(/N)[S-])/c1ccccc1)\c1ccc(Cl)cc1.[Cu+2].
What is the InChIKey of copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate?
The InChIKey is GHQWIOHVXYPQPK-NEBMHGEDSA-L. The full InChI is InChI=1S/C17H17ClN6S2.Cu/c1-20-17(26)24-22-15(12-7-9-13(18)10-8-12)14(21-23-16(19)25)11-5-3-2-4-6-11;/h2-10H,1H3,(H3,19,23,25)(H2,20,24,26);/q;+2/p-2/b21-14+,22-15+;.
What are the key properties of copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate?
copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate has a molecular weight of 466.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate is sourced from PubChem (CID 142539232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).