copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate

C12H14CuN6S2 — CID 142539464

IUPACcopper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate
SMILESCN/C([S-])=N/N=C/C(=N/N=C(\[S-])NC)c1ccccc1.[Cu+2]
InChIInChI=1S/C12H16N6S2.Cu/c1-13-11(19)17-15-8-10(16-18-12(20)14-2)9-6-4-3-5-7-9;/h3-8H,1-2H3,(H2,13,17,19)(H2,14,18,20);/q;+2/p-2/b15-8+,16-10-;
InChIKeyZODPJEPLRRFJPT-KFPVSTTHSA-L
MW369.97 g/mol
LogP0.62
Rot. Bonds4

About copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate

copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate (PubChem CID 142539464) has the molecular formula C12H14CuN6S2 and a molecular weight of 369.97 g/mol. Its IUPAC name is copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namecopper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate
PubChem CID142539464
Molecular FormulaC12H14CuN6S2
Molecular Weight369.97 g/mol
Exact Mass369.00
IUPAC Namecopper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate
SMILESCN/C([S-])=N/N=C/C(=N/N=C(\[S-])NC)c1ccccc1.[Cu+2]
InChIInChI=1S/C12H16N6S2.Cu/c1-13-11(19)17-15-8-10(16-18-12(20)14-2)9-6-4-3-5-7-9;/h3-8H,1-2H3,(H2,13,17,19)(H2,14,18,20);/q;+2/p-2/b15-8+,16-10-;
InChIKeyZODPJEPLRRFJPT-KFPVSTTHSA-L
XLogP0.62
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.97
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-ethoxy-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]hydrazinylidene]-sulfidomethane
CID 153455625
copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 162159955
copper (Z)-[(E)-[(2E)-2-[(Z)-[dimethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]hydrazinylidene]-ethoxy-sulfidomethane
CID 153455621
copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 142539232
(NE)-N-[(2E)-2-[(E)-[(2Z)-2-hydroxyimino-2-phenylethylidene]hydrazinylidene]-1-phenylethylidene]hydroxylamine
CID 136643584
copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
CID 158153574
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-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate
CID 135533475
copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate
CID 142539531
N-methylbenzamide
CID 11954
N-[(E)-1-phenylprop-2-enylideneamino]methanamine
CID 144603752
(Z)-2-(methylamino)-2-phenylethenethiol
CID 88954703

Frequently Asked Questions

What is the IUPAC name of copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate?
The IUPAC name of copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate (CID 142539464) is copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate.
What is the SMILES notation for copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate?
The canonical SMILES for copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate is CN/C([S-])=N/N=C/C(=N/N=C(\[S-])NC)c1ccccc1.[Cu+2].
What is the InChIKey of copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate?
The InChIKey is ZODPJEPLRRFJPT-KFPVSTTHSA-L. The full InChI is InChI=1S/C12H16N6S2.Cu/c1-13-11(19)17-15-8-10(16-18-12(20)14-2)9-6-4-3-5-7-9;/h3-8H,1-2H3,(H2,13,17,19)(H2,14,18,20);/q;+2/p-2/b15-8+,16-10-;.
What are the key properties of copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate?
copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate has a molecular weight of 369.97 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate is sourced from PubChem (CID 142539464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).