bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)

C22H28Cu2N6O4S2 — CID 135484932

IUPACbis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)
SMILESCC/N=C(\[S-])N/N=C/c1cc(OC)ccc1O.CC/N=C(\[S-])N/N=C\c1cc(OC)ccc1O.[Cu+].[Cu+]
InChIInChI=1S/2C11H15N3O2S.2Cu/c2*1-3-12-11(17)14-13-7-8-6-9(16-2)4-5-10(8)15;;/h2*4-7,15H,3H2,1-2H3,(H2,12,14,17);;/q;;2*+1/p-2/b13-7+;13-7-;;
InChIKeyPCVJHGLGHZEETQ-OWURZWMESA-L
MW631.73 g/mol
LogP2.49
Rot. Bonds8

About bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)

bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate) (PubChem CID 135484932) has the molecular formula C22H28Cu2N6O4S2 and a molecular weight of 631.73 g/mol. Its IUPAC name is bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate).

Molecular Properties

Compound Namebis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)
PubChem CID135484932
Molecular FormulaC22H28Cu2N6O4S2
Molecular Weight631.73 g/mol
Exact Mass630.02
IUPAC Namebis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)
SMILESCC/N=C(\[S-])N/N=C/c1cc(OC)ccc1O.CC/N=C(\[S-])N/N=C\c1cc(OC)ccc1O.[Cu+].[Cu+]
InChIInChI=1S/2C11H15N3O2S.2Cu/c2*1-3-12-11(17)14-13-7-8-6-9(16-2)4-5-10(8)15;;/h2*4-7,15H,3H2,1-2H3,(H2,12,14,17);;/q;;2*+1/p-2/b13-7+;13-7-;;
InChIKeyPCVJHGLGHZEETQ-OWURZWMESA-L
XLogP2.49
TPSA132.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.73
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine
CID 135699356
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]hexadecanamide
CID 136806672
5-fluoro-2-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135959958
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
1-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 135959919
2-[(E)-[(4-bromophenyl)hydrazinylidene]methyl]-4-methoxyphenol
CID 135606976
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 135665062
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 787794
2-anilino-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136662896
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135678709
2-(3,5-dimethylphenoxy)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135614054
4-methoxy-2-(2-sulfanylethyliminomethyl)phenol
CID 137210775

Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)?
The IUPAC name of bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate) (CID 135484932) is bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate).
What is the SMILES notation for bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)?
The canonical SMILES for bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate) is CC/N=C(\[S-])N/N=C/c1cc(OC)ccc1O.CC/N=C(\[S-])N/N=C\c1cc(OC)ccc1O.[Cu+].[Cu+].
What is the InChIKey of bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)?
The InChIKey is PCVJHGLGHZEETQ-OWURZWMESA-L. The full InChI is InChI=1S/2C11H15N3O2S.2Cu/c2*1-3-12-11(17)14-13-7-8-6-9(16-2)4-5-10(8)15;;/h2*4-7,15H,3H2,1-2H3,(H2,12,14,17);;/q;;2*+1/p-2/b13-7+;13-7-;;.
What are the key properties of bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)?
bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate) has a molecular weight of 631.73 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate) is sourced from PubChem (CID 135484932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).