bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+)

C16H16N6NiS4 — CID 42616478

IUPACbis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+)
SMILESCS/C([S-])=N/N=C\c1ccccn1.CS/C([S-])=N/N=C\c1ccccn1.[Ni+2]
InChIInChI=1S/2C8H9N3S2.Ni/c2*1-13-8(12)11-10-6-7-4-2-3-5-9-7;/h2*2-6H,1H3,(H,11,12);/q;;+2/p-2/b2*10-6-;
InChIKeyOOAYVDAELIOTKW-LQKVMSGTSA-L
MW479.31 g/mol
LogP3.36
Rot. Bonds4

About bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+)

bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+) (PubChem CID 42616478) has the molecular formula C16H16N6NiS4 and a molecular weight of 479.31 g/mol. Its IUPAC name is bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+).

Molecular Properties

Compound Namebis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+)
PubChem CID42616478
Molecular FormulaC16H16N6NiS4
Molecular Weight479.31 g/mol
Exact Mass477.97
IUPAC Namebis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+)
SMILESCS/C([S-])=N/N=C\c1ccccn1.CS/C([S-])=N/N=C\c1ccccn1.[Ni+2]
InChIInChI=1S/2C8H9N3S2.Ni/c2*1-13-8(12)11-10-6-7-4-2-3-5-9-7;/h2*2-6H,1H3,(H,11,12);/q;;+2/p-2/b2*10-6-;
InChIKeyOOAYVDAELIOTKW-LQKVMSGTSA-L
XLogP3.36
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+)?
The IUPAC name of bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+) (CID 42616478) is bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+).
What is the SMILES notation for bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+)?
The canonical SMILES for bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+) is CS/C([S-])=N/N=C\c1ccccn1.CS/C([S-])=N/N=C\c1ccccn1.[Ni+2].
What is the InChIKey of bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+)?
The InChIKey is OOAYVDAELIOTKW-LQKVMSGTSA-L. The full InChI is InChI=1S/2C8H9N3S2.Ni/c2*1-13-8(12)11-10-6-7-4-2-3-5-9-7;/h2*2-6H,1H3,(H,11,12);/q;;+2/p-2/b2*10-6-;.
What are the key properties of bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+)?
bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+) has a molecular weight of 479.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-methylsulfanyl-[(E)-pyridin-2-ylmethylidenehydrazinylidene]-sulfidomethane);nickel(2+) is sourced from PubChem (CID 42616478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).