copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate

C20H28CuN6OS2 — CID 162741276

IUPACcopper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate
SMILESCC/N=C(\[S-])N/N=C1\CCC(CCOCc2ccccc2)\C1=N/N/C([S-])=N\CC.[Cu+2]
InChIInChI=1S/C20H30N6OS2.Cu/c1-3-21-19(28)25-23-17-11-10-16(18(17)24-26-20(29)22-4-2)12-13-27-14-15-8-6-5-7-9-15;/h5-9,16H,3-4,10-14H2,1-2H3,(H2,21,25,28)(H2,22,26,29);/q;+2/p-2/b23-17+,24-18+;
InChIKeyGHBBBDAKAWADEO-WKTUUNTHSA-L
MW496.17 g/mol
LogP2.74
Rot. Bonds9

About copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate

copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate (PubChem CID 162741276) has the molecular formula C20H28CuN6OS2 and a molecular weight of 496.17 g/mol. Its IUPAC name is copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namecopper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate
PubChem CID162741276
Molecular FormulaC20H28CuN6OS2
Molecular Weight496.17 g/mol
Exact Mass495.11
IUPAC Namecopper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate
SMILESCC/N=C(\[S-])N/N=C1\CCC(CCOCc2ccccc2)\C1=N/N/C([S-])=N\CC.[Cu+2]
InChIInChI=1S/C20H30N6OS2.Cu/c1-3-21-19(28)25-23-17-11-10-16(18(17)24-26-20(29)22-4-2)12-13-27-14-15-8-6-5-7-9-15;/h5-9,16H,3-4,10-14H2,1-2H3,(H2,21,25,28)(H2,22,26,29);/q;+2/p-2/b23-17+,24-18+;
InChIKeyGHBBBDAKAWADEO-WKTUUNTHSA-L
XLogP2.74
TPSA82.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.17
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate?
The IUPAC name of copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate (CID 162741276) is copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate.
What is the SMILES notation for copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate?
The canonical SMILES for copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate is CC/N=C(\[S-])N/N=C1\CCC(CCOCc2ccccc2)\C1=N/N/C([S-])=N\CC.[Cu+2].
What is the InChIKey of copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate?
The InChIKey is GHBBBDAKAWADEO-WKTUUNTHSA-L. The full InChI is InChI=1S/C20H30N6OS2.Cu/c1-3-21-19(28)25-23-17-11-10-16(18(17)24-26-20(29)22-4-2)12-13-27-14-15-8-6-5-7-9-15;/h5-9,16H,3-4,10-14H2,1-2H3,(H2,21,25,28)(H2,22,26,29);/q;+2/p-2/b23-17+,24-18+;.
What are the key properties of copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate?
copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate has a molecular weight of 496.17 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate is sourced from PubChem (CID 162741276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).