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

C20H15BrCuF6N6S2 — CID 142539489

IUPACcopper 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
SMILESFC(F)(F)CN/C([S-])=N/N=C(C(=N/N=C(\[S-])NCC(F)(F)F)/c1ccc(Br)cc1)\c1ccccc1.[Cu+2]
InChIInChI=1S/C20H17BrF6N6S2.Cu/c21-14-8-6-13(7-9-14)16(31-33-18(35)29-11-20(25,26)27)15(12-4-2-1-3-5-12)30-32-17(34)28-10-19(22,23)24;/h1-9H,10-11H2,(H2,28,32,34)(H2,29,33,35);/q;+2/p-2/b30-15+,31-16+;
InChIKeyIMRIPHJTJXDCJU-UZEVXCOJSA-L
MW660.95 g/mol
LogP4.66
Rot. Bonds7

About 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

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 (PubChem CID 142539489) has the molecular formula C20H15BrCuF6N6S2 and a molecular weight of 660.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecopper 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
PubChem CID142539489
Molecular FormulaC20H15BrCuF6N6S2
Molecular Weight660.95 g/mol
Exact Mass658.92
IUPAC Namecopper 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
SMILESFC(F)(F)CN/C([S-])=N/N=C(C(=N/N=C(\[S-])NCC(F)(F)F)/c1ccc(Br)cc1)\c1ccccc1.[Cu+2]
InChIInChI=1S/C20H17BrF6N6S2.Cu/c21-14-8-6-13(7-9-14)16(31-33-18(35)29-11-20(25,26)27)15(12-4-2-1-3-5-12)30-32-17(34)28-10-19(22,23)24;/h1-9H,10-11H2,(H2,28,32,34)(H2,29,33,35);/q;+2/p-2/b30-15+,31-16+;
InChIKeyIMRIPHJTJXDCJU-UZEVXCOJSA-L
XLogP4.66
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.95
LogP ≤ 54.66
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'}

Analyze 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 with MolForge

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Related Compounds

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-acetamidophenyl)-2-phenyl-2-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]ethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 142539268
copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 160848523
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
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-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate
CID 160771529
copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 162159955
4-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 47102738
1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 153080280
1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 142539199
copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 142539232
6-bromo-N-(2,2,2-trifluoroethyl)naphthalene-2-carboxamide
CID 115283099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)CN/C([S-])=N/N=C(C(=N/N=C(\[S-])NCC(F)(F)F)/c1ccc(Br)cc1)\c1ccccc1.[Cu+2].
What is the InChIKey of 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?
The InChIKey is IMRIPHJTJXDCJU-UZEVXCOJSA-L. The full InChI is InChI=1S/C20H17BrF6N6S2.Cu/c21-14-8-6-13(7-9-14)16(31-33-18(35)29-11-20(25,26)27)15(12-4-2-1-3-5-12)30-32-17(34)28-10-19(22,23)24;/h1-9H,10-11H2,(H2,28,32,34)(H2,29,33,35);/q;+2/p-2/b30-15+,31-16+;.
What are the key properties of 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?
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 has a molecular weight of 660.95 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142539489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).