copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide

C37H34BrCuN6PS2 — CID 158153574

IUPACcopper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
SMILESCNC([S-])=NN=C(C(=NN=C([S-])NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(C)cc1.[Br-].[Cu+2]
InChIInChI=1S/C37H35N6PS2.BrH.Cu/c1-28-23-25-30(26-24-28)35(40-42-36(45)38-2)34(29-15-7-3-8-16-29)41-43-37(46)39-27-44(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33;;/h3-26H,27H2,1-2H3,(H3-,38,39,40,41,42,43,45,46);1H;/q;;+2/p-2
InChIKeyFVKLJOPOLLWVRD-UHFFFAOYSA-L
MW801.28 g/mol
LogP2.67
Rot. Bonds10

About copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide

copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide (PubChem CID 158153574) has the molecular formula C37H34BrCuN6PS2 and a molecular weight of 801.28 g/mol. Its IUPAC name is copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide.

Molecular Properties

Compound Namecopper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
PubChem CID158153574
Molecular FormulaC37H34BrCuN6PS2
Molecular Weight801.28 g/mol
Exact Mass799.05
IUPAC Namecopper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
SMILESCNC([S-])=NN=C(C(=NN=C([S-])NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(C)cc1.[Br-].[Cu+2]
InChIInChI=1S/C37H35N6PS2.BrH.Cu/c1-28-23-25-30(26-24-28)35(40-42-36(45)38-2)34(29-15-7-3-8-16-29)41-43-37(46)39-27-44(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33;;/h3-26H,27H2,1-2H3,(H3-,38,39,40,41,42,43,45,46);1H;/q;;+2/p-2
InChIKeyFVKLJOPOLLWVRD-UHFFFAOYSA-L
XLogP2.67
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.28
LogP ≤ 52.67
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
CID 158194996
copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
CID 160925175
pentacopper;N'-[[2-(4-aminophenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-ethoxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;N-methyl-N'-[[1-(4-methylsulfanylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;pentabromide
CID 160643491
copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 162159955
copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide
CID 160621494
copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 142539232
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'-[(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
[[[1-[4-(methylamino)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158749013
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)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate
CID 142539531
copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 160848523

Frequently Asked Questions

What is the IUPAC name of copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide?
The IUPAC name of copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide (CID 158153574) is copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide.
What is the SMILES notation for copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide?
The canonical SMILES for copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide is CNC([S-])=NN=C(C(=NN=C([S-])NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(C)cc1.[Br-].[Cu+2].
What is the InChIKey of copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide?
The InChIKey is FVKLJOPOLLWVRD-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H35N6PS2.BrH.Cu/c1-28-23-25-30(26-24-28)35(40-42-36(45)38-2)34(29-15-7-3-8-16-29)41-43-37(46)39-27-44(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33;;/h3-26H,27H2,1-2H3,(H3-,38,39,40,41,42,43,45,46);1H;/q;;+2/p-2.
What are the key properties of copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide?
copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide has a molecular weight of 801.28 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide is sourced from PubChem (CID 158153574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).