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

C22H19CuF6N7OS2 — CID 142539268

IUPACcopper 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
SMILESCC(=O)Nc1ccc(C(=N\N=C(/[S-])NCC(F)(F)F)/C(=N/N=C(\[S-])NCC(F)(F)F)c2ccccc2)cc1.[Cu+2]
InChIInChI=1S/C22H21F6N7OS2.Cu/c1-13(36)31-16-9-7-15(8-10-16)18(33-35-20(38)30-12-22(26,27)28)17(14-5-3-2-4-6-14)32-34-19(37)29-11-21(23,24)25;/h2-10H,11-12H2,1H3,(H,31,36)(H2,29,34,37)(H2,30,35,38);/q;+2/p-2/b32-17+,33-18+;
InChIKeyFAOWUZHMGHORNH-NCUGSZHDSA-L
MW639.11 g/mol
LogP3.86
Rot. Bonds8

About 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

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 (PubChem CID 142539268) has the molecular formula C22H19CuF6N7OS2 and a molecular weight of 639.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecopper 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
PubChem CID142539268
Molecular FormulaC22H19CuF6N7OS2
Molecular Weight639.11 g/mol
Exact Mass638.03
IUPAC Namecopper 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
SMILESCC(=O)Nc1ccc(C(=N\N=C(/[S-])NCC(F)(F)F)/C(=N/N=C(\[S-])NCC(F)(F)F)c2ccccc2)cc1.[Cu+2]
InChIInChI=1S/C22H21F6N7OS2.Cu/c1-13(36)31-16-9-7-15(8-10-16)18(33-35-20(38)30-12-22(26,27)28)17(14-5-3-2-4-6-14)32-34-19(37)29-11-21(23,24)25;/h2-10H,11-12H2,1H3,(H,31,36)(H2,29,34,37)(H2,30,35,38);/q;+2/p-2/b32-17+,33-18+;
InChIKeyFAOWUZHMGHORNH-NCUGSZHDSA-L
XLogP3.86
TPSA102.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.11
LogP ≤ 53.86
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'-[(E)-[(2E)-1-(4-acetamidophenyl)-2-phenyl-2-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]ethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate with MolForge

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Related Compounds

copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 160848523
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'-[(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)-[(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
copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate
CID 160771529
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
CID 158153574
N-[4-methoxy-3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]acetamide
CID 72854483
copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-[(Z)-[diethylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
CID 142539522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1ccc(C(=N\N=C(/[S-])NCC(F)(F)F)/C(=N/N=C(\[S-])NCC(F)(F)F)c2ccccc2)cc1.[Cu+2].
What is the InChIKey of 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?
The InChIKey is FAOWUZHMGHORNH-NCUGSZHDSA-L. The full InChI is InChI=1S/C22H21F6N7OS2.Cu/c1-13(36)31-16-9-7-15(8-10-16)18(33-35-20(38)30-12-22(26,27)28)17(14-5-3-2-4-6-14)32-34-19(37)29-11-21(23,24)25;/h2-10H,11-12H2,1H3,(H,31,36)(H2,29,34,37)(H2,30,35,38);/q;+2/p-2/b32-17+,33-18+;.
What are the key properties of 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?
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 has a molecular weight of 639.11 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142539268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).