bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel

C16H18N6NiS4 — CID 50911309

IUPACbis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
SMILESCSC(=S)NN=Cc1ccccn1.CSC(=S)NN=Cc1ccccn1.[Ni]
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);
InChIKeyRNDKHBUGUMSNRW-UHFFFAOYSA-N
MW481.32 g/mol
LogP3.30
Rot. Bonds4

About bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel

bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel (PubChem CID 50911309) has the molecular formula C16H18N6NiS4 and a molecular weight of 481.32 g/mol. Its IUPAC name is bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel.

Molecular Properties

Compound Namebis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
PubChem CID50911309
Molecular FormulaC16H18N6NiS4
Molecular Weight481.32 g/mol
Exact Mass479.98
IUPAC Namebis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
SMILESCSC(=S)NN=Cc1ccccn1.CSC(=S)NN=Cc1ccccn1.[Ni]
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);
InChIKeyRNDKHBUGUMSNRW-UHFFFAOYSA-N
XLogP3.30
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1,3-bis[(E)-pyridin-2-ylmethylideneamino]thiourea;bis(cadmium(2+))
CID 10436322
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
copper;methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate
CID 175779142
bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
CID 50918126
copper;bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate)
CID 50919597
1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 177447098
CID 50936105
CID 50936105
copper;bis(methyl N-(benzylideneamino)carbamodithioate)
CID 50910613
N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea
CID 50909656
dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate
CID 50910008
methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron
CID 50912503

Frequently Asked Questions

What is the IUPAC name of bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel?
The IUPAC name of bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel (CID 50911309) is bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel.
What is the SMILES notation for bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel?
The canonical SMILES for bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel is CSC(=S)NN=Cc1ccccn1.CSC(=S)NN=Cc1ccccn1.[Ni].
What is the InChIKey of bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel?
The InChIKey is RNDKHBUGUMSNRW-UHFFFAOYSA-N. 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);.
What are the key properties of bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel?
bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel has a molecular weight of 481.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel is sourced from PubChem (CID 50911309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).