copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate

C26H32CuN6OS2 — CID 142539522

IUPACcopper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C([S-])=N/N=C(C(=N/N=C(\[S-])N(CC)CC)/c1ccc(C(C)=O)cc1)\c1ccccc1.[Cu+2]
InChIInChI=1S/C26H34N6OS2.Cu/c1-6-31(7-2)25(34)29-27-23(21-13-11-10-12-14-21)24(28-30-26(35)32(8-3)9-4)22-17-15-20(16-18-22)19(5)33;/h10-18H,6-9H2,1-5H3,(H,29,34)(H,30,35);/q;+2/p-2/b27-23+,28-24+;
InChIKeyXIEUWDCCJWGQSI-NKDVAEODSA-L
MW572.26 g/mol
LogP4.48
Rot. Bonds10

About copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate

copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate (PubChem CID 142539522) has the molecular formula C26H32CuN6OS2 and a molecular weight of 572.26 g/mol. Its IUPAC name is copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate.

Molecular Properties

Compound Namecopper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
PubChem CID142539522
Molecular FormulaC26H32CuN6OS2
Molecular Weight572.26 g/mol
Exact Mass571.14
IUPAC Namecopper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C([S-])=N/N=C(C(=N/N=C(\[S-])N(CC)CC)/c1ccc(C(C)=O)cc1)\c1ccccc1.[Cu+2]
InChIInChI=1S/C26H34N6OS2.Cu/c1-6-31(7-2)25(34)29-27-23(21-13-11-10-12-14-21)24(28-30-26(35)32(8-3)9-4)22-17-15-20(16-18-22)19(5)33;/h10-18H,6-9H2,1-5H3,(H,29,34)(H,30,35);/q;+2/p-2/b27-23+,28-24+;
InChIKeyXIEUWDCCJWGQSI-NKDVAEODSA-L
XLogP4.48
TPSA72.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.26
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate
CID 158842399
copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-(4-methoxyphenyl)-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
CID 159717011
copper N'-[(E)-[(2E)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-1-(2,3,4,5,6-pentafluorophenyl)-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
CID 142539327
copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate
CID 158862607
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
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iron;1-phenylethanone
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lithium 1-phenylethanone
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potassium 1-phenylethanone
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acetic acid;1-phenylethanone
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hexane;1-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate?
The IUPAC name of copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate (CID 142539522) is copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate.
What is the SMILES notation for copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate?
The canonical SMILES for copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate is CCN(CC)/C([S-])=N/N=C(C(=N/N=C(\[S-])N(CC)CC)/c1ccc(C(C)=O)cc1)\c1ccccc1.[Cu+2].
What is the InChIKey of copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate?
The InChIKey is XIEUWDCCJWGQSI-NKDVAEODSA-L. The full InChI is InChI=1S/C26H34N6OS2.Cu/c1-6-31(7-2)25(34)29-27-23(21-13-11-10-12-14-21)24(28-30-26(35)32(8-3)9-4)22-17-15-20(16-18-22)19(5)33;/h10-18H,6-9H2,1-5H3,(H,29,34)(H,30,35);/q;+2/p-2/b27-23+,28-24+;.
What are the key properties of copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate?
copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate has a molecular weight of 572.26 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate is sourced from PubChem (CID 142539522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).