bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)

C28H36N6O2PdS2 — CID 11679105

IUPACbis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)
SMILES[O-]c1ccccc1/C=N/NC(=S)N1CCCCCC1.[O-]c1ccccc1/C=N/NC(=S)N1CCCCCC1.[Pd+2]
InChIInChI=1S/2C14H19N3OS.Pd/c2*18-13-8-4-3-7-12(13)11-15-16-14(19)17-9-5-1-2-6-10-17;/h2*3-4,7-8,11,18H,1-2,5-6,9-10H2,(H,16,19);/q;;+2/p-2/b2*15-11+;
InChIKeyHRESGPJOMDAJSK-UXZGHTKGSA-L
MW659.19 g/mol
LogP3.69
Rot. Bonds4

About bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)

bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+) (PubChem CID 11679105) has the molecular formula C28H36N6O2PdS2 and a molecular weight of 659.19 g/mol. Its IUPAC name is bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+).

Molecular Properties

Compound Namebis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)
PubChem CID11679105
Molecular FormulaC28H36N6O2PdS2
Molecular Weight659.19 g/mol
Exact Mass658.14
IUPAC Namebis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)
SMILES[O-]c1ccccc1/C=N/NC(=S)N1CCCCCC1.[O-]c1ccccc1/C=N/NC(=S)N1CCCCCC1.[Pd+2]
InChIInChI=1S/2C14H19N3OS.Pd/c2*18-13-8-4-3-7-12(13)11-15-16-14(19)17-9-5-1-2-6-10-17;/h2*3-4,7-8,11,18H,1-2,5-6,9-10H2,(H,16,19);/q;;+2/p-2/b2*15-11+;
InChIKeyHRESGPJOMDAJSK-UXZGHTKGSA-L
XLogP3.69
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.19
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate
CID 135801262
N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide
CID 829169
N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide
CID 6399993
copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide
CID 50910602
N-[(E)-benzylideneamino]morpholine-4-carbothioamide
CID 6873170
4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 25112862
N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide
CID 135794197
N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide
CID 155524028
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate
CID 86573756
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278

Frequently Asked Questions

What is the IUPAC name of bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)?
The IUPAC name of bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+) (CID 11679105) is bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+).
What is the SMILES notation for bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)?
The canonical SMILES for bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+) is [O-]c1ccccc1/C=N/NC(=S)N1CCCCCC1.[O-]c1ccccc1/C=N/NC(=S)N1CCCCCC1.[Pd+2].
What is the InChIKey of bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)?
The InChIKey is HRESGPJOMDAJSK-UXZGHTKGSA-L. The full InChI is InChI=1S/2C14H19N3OS.Pd/c2*18-13-8-4-3-7-12(13)11-15-16-14(19)17-9-5-1-2-6-10-17;/h2*3-4,7-8,11,18H,1-2,5-6,9-10H2,(H,16,19);/q;;+2/p-2/b2*15-11+;.
What are the key properties of bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)?
bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+) has a molecular weight of 659.19 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+) is sourced from PubChem (CID 11679105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).