bis(N,N-diethylcarbamothioate);nickel(2+)

C10H20N2NiO2S2 — CID 6102085

IUPACbis(N,N-diethylcarbamothioate);nickel(2+)
SMILESCCN(CC)C(=O)[S-].CCN(CC)C(=O)[S-].[Ni+2]
InChIInChI=1S/2C5H11NOS.Ni/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2
InChIKeyRMHQSSAWAQTHPY-UHFFFAOYSA-L
MW323.11 g/mol
LogP1.99
Rot. Bonds4

About bis(N,N-diethylcarbamothioate);nickel(2+)

bis(N,N-diethylcarbamothioate);nickel(2+) (PubChem CID 6102085) has the molecular formula C10H20N2NiO2S2 and a molecular weight of 323.11 g/mol. Its IUPAC name is bis(N,N-diethylcarbamothioate);nickel(2+).

Molecular Properties

Compound Namebis(N,N-diethylcarbamothioate);nickel(2+)
PubChem CID6102085
Molecular FormulaC10H20N2NiO2S2
Molecular Weight323.11 g/mol
Exact Mass322.03
IUPAC Namebis(N,N-diethylcarbamothioate);nickel(2+)
SMILESCCN(CC)C(=O)[S-].CCN(CC)C(=O)[S-].[Ni+2]
InChIInChI=1S/2C5H11NOS.Ni/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2
InChIKeyRMHQSSAWAQTHPY-UHFFFAOYSA-L
XLogP1.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylcarbamothioate);nickel(2+)?
The IUPAC name of bis(N,N-diethylcarbamothioate);nickel(2+) (CID 6102085) is bis(N,N-diethylcarbamothioate);nickel(2+).
What is the SMILES notation for bis(N,N-diethylcarbamothioate);nickel(2+)?
The canonical SMILES for bis(N,N-diethylcarbamothioate);nickel(2+) is CCN(CC)C(=O)[S-].CCN(CC)C(=O)[S-].[Ni+2].
What is the InChIKey of bis(N,N-diethylcarbamothioate);nickel(2+)?
The InChIKey is RMHQSSAWAQTHPY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H11NOS.Ni/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2.
What are the key properties of bis(N,N-diethylcarbamothioate);nickel(2+)?
bis(N,N-diethylcarbamothioate);nickel(2+) has a molecular weight of 323.11 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethylcarbamothioate);nickel(2+) is sourced from PubChem (CID 6102085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).