bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)

C20H20N2NiS4 — CID 6100591

IUPACbis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)
SMILESS=C([S-])N1CCCc2ccccc21.S=C([S-])N1CCCc2ccccc21.[Ni+2]
InChIInChI=1S/2C10H11NS2.Ni/c2*12-10(13)11-7-3-5-8-4-1-2-6-9(8)11;/h2*1-2,4,6H,3,5,7H2,(H,12,13);/q;;+2/p-2
InChIKeyMOEIHEFREUMTJQ-UHFFFAOYSA-L
MW475.36 g/mol
LogP4.54
Rot. Bonds

About bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)

bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+) (PubChem CID 6100591) has the molecular formula C20H20N2NiS4 and a molecular weight of 475.36 g/mol. Its IUPAC name is bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+).

Molecular Properties

Compound Namebis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)
PubChem CID6100591
Molecular FormulaC20H20N2NiS4
Molecular Weight475.36 g/mol
Exact Mass473.99
IUPAC Namebis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)
SMILESS=C([S-])N1CCCc2ccccc21.S=C([S-])N1CCCc2ccccc21.[Ni+2]
InChIInChI=1S/2C10H11NS2.Ni/c2*12-10(13)11-7-3-5-8-4-1-2-6-9(8)11;/h2*1-2,4,6H,3,5,7H2,(H,12,13);/q;;+2/p-2
InChIKeyMOEIHEFREUMTJQ-UHFFFAOYSA-L
XLogP4.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
N-ethyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4778898
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17298488
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686750
2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 123099535
1,3-bis(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropane-1,3-dione
CID 3397137
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991

Frequently Asked Questions

What is the IUPAC name of bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)?
The IUPAC name of bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+) (CID 6100591) is bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+).
What is the SMILES notation for bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)?
The canonical SMILES for bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+) is S=C([S-])N1CCCc2ccccc21.S=C([S-])N1CCCc2ccccc21.[Ni+2].
What is the InChIKey of bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)?
The InChIKey is MOEIHEFREUMTJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H11NS2.Ni/c2*12-10(13)11-7-3-5-8-4-1-2-6-9(8)11;/h2*1-2,4,6H,3,5,7H2,(H,12,13);/q;;+2/p-2.
What are the key properties of bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)?
bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+) has a molecular weight of 475.36 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+) is sourced from PubChem (CID 6100591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).