bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel

C22H30N2NiO2S4 — CID 5370043

IUPACbis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESCSC(CN/C=C1/C=CC=CC1=O)SC.CSC(CN/C=C1/C=CC=CC1=O)SC.[Ni]
InChIInChI=1S/2C11H15NOS2.Ni/c2*1-14-11(15-2)8-12-7-9-5-3-4-6-10(9)13;/h2*3-7,11-12H,8H2,1-2H3;/b2*9-7-;
InChIKeyZQAZGVAVFBTRRF-LHSHWCRNSA-N
MW541.46 g/mol
LogP4.41
Rot. Bonds10

About bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel

bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel (PubChem CID 5370043) has the molecular formula C22H30N2NiO2S4 and a molecular weight of 541.46 g/mol. Its IUPAC name is bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel.

Molecular Properties

Compound Namebis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel
PubChem CID5370043
Molecular FormulaC22H30N2NiO2S4
Molecular Weight541.46 g/mol
Exact Mass540.05
IUPAC Namebis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESCSC(CN/C=C1/C=CC=CC1=O)SC.CSC(CN/C=C1/C=CC=CC1=O)SC.[Ni]
InChIInChI=1S/2C11H15NOS2.Ni/c2*1-14-11(15-2)8-12-7-9-5-3-4-6-10(9)13;/h2*3-7,11-12H,8H2,1-2H3;/b2*9-7-;
InChIKeyZQAZGVAVFBTRRF-LHSHWCRNSA-N
XLogP4.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel?
The IUPAC name of bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel (CID 5370043) is bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel.
What is the SMILES notation for bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel?
The canonical SMILES for bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel is CSC(CN/C=C1/C=CC=CC1=O)SC.CSC(CN/C=C1/C=CC=CC1=O)SC.[Ni].
What is the InChIKey of bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel?
The InChIKey is ZQAZGVAVFBTRRF-LHSHWCRNSA-N. The full InChI is InChI=1S/2C11H15NOS2.Ni/c2*1-14-11(15-2)8-12-7-9-5-3-4-6-10(9)13;/h2*3-7,11-12H,8H2,1-2H3;/b2*9-7-;.
What are the key properties of bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel?
bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel has a molecular weight of 541.46 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel is sourced from PubChem (CID 5370043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).