copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate

C22H22CuF3N7OS2 — CID 160848523

IUPACcopper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
SMILESCCNC([S-])=NN=C(C(=NN=C([S-])NCC(F)(F)F)c1ccccc1)c1ccc(NC(C)=O)cc1.[Cu+2]
InChIInChI=1S/C22H24F3N7OS2.Cu/c1-3-26-20(34)31-30-19(16-9-11-17(12-10-16)28-14(2)33)18(15-7-5-4-6-8-15)29-32-21(35)27-13-22(23,24)25;/h4-12H,3,13H2,1-2H3,(H,28,33)(H2,26,31,34)(H2,27,32,35);/q;+2/p-2
InChIKeySIYMYVLXYYFCJM-UHFFFAOYSA-L
MW585.14 g/mol
LogP3.32
Rot. Bonds8

About copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate

copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate (PubChem CID 160848523) has the molecular formula C22H22CuF3N7OS2 and a molecular weight of 585.14 g/mol. Its IUPAC name is copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate.

Molecular Properties

Compound Namecopper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
PubChem CID160848523
Molecular FormulaC22H22CuF3N7OS2
Molecular Weight585.14 g/mol
Exact Mass584.06
IUPAC Namecopper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
SMILESCCNC([S-])=NN=C(C(=NN=C([S-])NCC(F)(F)F)c1ccccc1)c1ccc(NC(C)=O)cc1.[Cu+2]
InChIInChI=1S/C22H24F3N7OS2.Cu/c1-3-26-20(34)31-30-19(16-9-11-17(12-10-16)28-14(2)33)18(15-7-5-4-6-8-15)29-32-21(35)27-13-22(23,24)25;/h4-12H,3,13H2,1-2H3,(H,28,33)(H2,26,31,34)(H2,27,32,35);/q;+2/p-2
InChIKeySIYMYVLXYYFCJM-UHFFFAOYSA-L
XLogP3.32
TPSA102.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.14
LogP ≤ 53.32
H-Bond Donors ≤ 53
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'}

Analyze copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate with MolForge

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Related Compounds

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'-[(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
copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate
CID 160771529
copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 142539340
2-(4-acetamidophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 9263287
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
4-benzamido-N-ethylbenzamide
CID 17153265
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
CID 142539522
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
CID 158365258
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
N-methylethanamine;N-phenylacetamide
CID 156841550

Frequently Asked Questions

What is the IUPAC name of copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate?
The IUPAC name of copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate (CID 160848523) is copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate.
What is the SMILES notation for copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate?
The canonical SMILES for copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate is CCNC([S-])=NN=C(C(=NN=C([S-])NCC(F)(F)F)c1ccccc1)c1ccc(NC(C)=O)cc1.[Cu+2].
What is the InChIKey of copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate?
The InChIKey is SIYMYVLXYYFCJM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24F3N7OS2.Cu/c1-3-26-20(34)31-30-19(16-9-11-17(12-10-16)28-14(2)33)18(15-7-5-4-6-8-15)29-32-21(35)27-13-22(23,24)25;/h4-12H,3,13H2,1-2H3,(H,28,33)(H2,26,31,34)(H2,27,32,35);/q;+2/p-2.
What are the key properties of copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate?
copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate has a molecular weight of 585.14 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate is sourced from PubChem (CID 160848523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).