copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate

C13H15ClCuN6S2 — CID 142539531

IUPACcopper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate
SMILESCN/C([S-])=N/N=C(C)/C(=N/N=C(\[S-])NC)c1ccc(Cl)cc1.[Cu+2]
InChIInChI=1S/C13H17ClN6S2.Cu/c1-8(17-19-12(21)15-2)11(18-20-13(22)16-3)9-4-6-10(14)7-5-9;/h4-7H,1-3H3,(H2,15,19,21)(H2,16,20,22);/q;+2/p-2/b17-8+,18-11-;
InChIKeyFBEIFRAOOXBRCT-CJOXXPCCSA-L
MW418.44 g/mol
LogP1.66
Rot. Bonds4

About copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate

copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate (PubChem CID 142539531) has the molecular formula C13H15ClCuN6S2 and a molecular weight of 418.44 g/mol. Its IUPAC name is copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate.

Molecular Properties

Compound Namecopper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate
PubChem CID142539531
Molecular FormulaC13H15ClCuN6S2
Molecular Weight418.44 g/mol
Exact Mass416.98
IUPAC Namecopper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate
SMILESCN/C([S-])=N/N=C(C)/C(=N/N=C(\[S-])NC)c1ccc(Cl)cc1.[Cu+2]
InChIInChI=1S/C13H17ClN6S2.Cu/c1-8(17-19-12(21)15-2)11(18-20-13(22)16-3)9-4-6-10(14)7-5-9;/h4-7H,1-3H3,(H2,15,19,21)(H2,16,20,22);/q;+2/p-2/b17-8+,18-11-;
InChIKeyFBEIFRAOOXBRCT-CJOXXPCCSA-L
XLogP1.66
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.66
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'}

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Related Compounds

copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 142539232
copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide
CID 160621494
tricopper;tetrazinc;N'-[3-[[anilino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]-N-methylcarbamimidothioate;N'-[2-[[anilino(sulfido)methylidene]hydrazinylidene]ethylideneamino]-N-ethylcarbamimidothioate;bis(N'-[2-[[(4-chloroanilino)-sulfidomethylidene]hydrazinylidene]ethylideneamino]-N-(4-chlorophenyl)carbamimidothioate);N-ethyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;bis(N'-[2-[[(4-methoxyanilino)-sulfidomethylidene]hydrazinylidene]ethylideneamino]-N-(4-methoxyphenyl)carbamimidothioate)
CID 158481910
(NE)-N-[(1Z)-1-(4-chlorophenyl)-1-methoxyiminopropan-2-ylidene]hydroxylamine
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1-(4-chlorophenyl)-2-hydrazinylidene-N-methoxypropan-1-imine
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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
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Frequently Asked Questions

What is the IUPAC name of copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate?
The IUPAC name of copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate (CID 142539531) is copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate.
What is the SMILES notation for copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate?
The canonical SMILES for copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate is CN/C([S-])=N/N=C(C)/C(=N/N=C(\[S-])NC)c1ccc(Cl)cc1.[Cu+2].
What is the InChIKey of copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate?
The InChIKey is FBEIFRAOOXBRCT-CJOXXPCCSA-L. The full InChI is InChI=1S/C13H17ClN6S2.Cu/c1-8(17-19-12(21)15-2)11(18-20-13(22)16-3)9-4-6-10(14)7-5-9;/h4-7H,1-3H3,(H2,15,19,21)(H2,16,20,22);/q;+2/p-2/b17-8+,18-11-;.
What are the key properties of copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate?
copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate has a molecular weight of 418.44 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate is sourced from PubChem (CID 142539531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).