bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+)

C24H28N2NiS4 — CID 11763177

IUPACbis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+)
SMILESCC/N=C(/C=C(\[S-])c1ccccc1)SC.CC/N=C(\C=C(/[S-])c1ccccc1)SC.[Ni+2]
InChIInChI=1S/2C12H15NS2.Ni/c2*1-3-13-12(15-2)9-11(14)10-7-5-4-6-8-10;/h2*4-9,14H,3H2,1-2H3;/q;;+2/p-2/b11-9-,13-12+;11-9-,13-12-;
InChIKeyMPJBRDWCLJZQCF-WCBKJUETSA-L
MW531.46 g/mol
LogP6.71
Rot. Bonds6

About bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+)

bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+) (PubChem CID 11763177) has the molecular formula C24H28N2NiS4 and a molecular weight of 531.46 g/mol. Its IUPAC name is bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+).

Molecular Properties

Compound Namebis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+)
PubChem CID11763177
Molecular FormulaC24H28N2NiS4
Molecular Weight531.46 g/mol
Exact Mass530.05
IUPAC Namebis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+)
SMILESCC/N=C(/C=C(\[S-])c1ccccc1)SC.CC/N=C(\C=C(/[S-])c1ccccc1)SC.[Ni+2]
InChIInChI=1S/2C12H15NS2.Ni/c2*1-3-13-12(15-2)9-11(14)10-7-5-4-6-8-10;/h2*4-9,14H,3H2,1-2H3;/q;;+2/p-2/b11-9-,13-12+;11-9-,13-12-;
InChIKeyMPJBRDWCLJZQCF-WCBKJUETSA-L
XLogP6.71
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,2-diphenylethene-1,2-dithiolate
CID 102075609
(Z)-N-ethyl-2-phenylpent-2-en-1-imine
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[(Z)-1-methylsulfanylbut-1-en-2-yl]benzene
CID 134933163
ethane;methyl benzenecarbodithioate
CID 144606812
platinum(2+);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-ene-1-thiolate)
CID 5376687
5-methylhepta-3,5-dien-3-ylbenzene
CID 123274191
(Z)-2-phenylbut-1-en-1-amine
CID 142213019
[(E)-but-2-en-2-yl]benzene;ethane;propane
CID 144534728
(E)-1-(methylamino)-1-phenylpent-1-en-3-one
CID 121010171
[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
CID 146314677
[(3E)-5-fluorohepta-3,5-dien-3-yl]benzene
CID 155725923
4-phenylhexa-2,4-dien-3-ylbenzene
CID 2802592

Frequently Asked Questions

What is the IUPAC name of bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+)?
The IUPAC name of bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+) (CID 11763177) is bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+).
What is the SMILES notation for bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+)?
The canonical SMILES for bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+) is CC/N=C(/C=C(\[S-])c1ccccc1)SC.CC/N=C(\C=C(/[S-])c1ccccc1)SC.[Ni+2].
What is the InChIKey of bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+)?
The InChIKey is MPJBRDWCLJZQCF-WCBKJUETSA-L. The full InChI is InChI=1S/2C12H15NS2.Ni/c2*1-3-13-12(15-2)9-11(14)10-7-5-4-6-8-10;/h2*4-9,14H,3H2,1-2H3;/q;;+2/p-2/b11-9-,13-12+;11-9-,13-12-;.
What are the key properties of bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+)?
bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+) has a molecular weight of 531.46 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-3-ethylimino-3-methylsulfanyl-1-phenylprop-1-ene-1-thiolate);nickel(2+) is sourced from PubChem (CID 11763177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).