bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+)

C6H12N2NiO2S4 — CID 3034726

IUPACbis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+)
SMILESOCCNC(=S)[S-].OCCNC(=S)[S-].[Ni+2]
InChIInChI=1S/2C3H7NOS2.Ni/c2*5-2-1-4-3(6)7;/h2*5H,1-2H2,(H2,4,6,7);/q;;+2/p-2
InChIKeyUXBGFHZEFUWGRA-UHFFFAOYSA-L
MW331.14 g/mol
LogP-1.20
Rot. Bonds4

About bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+)

bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+) (PubChem CID 3034726) has the molecular formula C6H12N2NiO2S4 and a molecular weight of 331.14 g/mol. Its IUPAC name is bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+).

Molecular Properties

Compound Namebis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+)
PubChem CID3034726
Molecular FormulaC6H12N2NiO2S4
Molecular Weight331.14 g/mol
Exact Mass329.91
IUPAC Namebis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+)
SMILESOCCNC(=S)[S-].OCCNC(=S)[S-].[Ni+2]
InChIInChI=1S/2C3H7NOS2.Ni/c2*5-2-1-4-3(6)7;/h2*5H,1-2H2,(H2,4,6,7);/q;;+2/p-2
InChIKeyUXBGFHZEFUWGRA-UHFFFAOYSA-L
XLogP-1.20
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-(2-hydroxyethyl)carbamodithioate);nickel(2+)?
The IUPAC name of bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+) (CID 3034726) is bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+).
What is the SMILES notation for bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+)?
The canonical SMILES for bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+) is OCCNC(=S)[S-].OCCNC(=S)[S-].[Ni+2].
What is the InChIKey of bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+)?
The InChIKey is UXBGFHZEFUWGRA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H7NOS2.Ni/c2*5-2-1-4-3(6)7;/h2*5H,1-2H2,(H2,4,6,7);/q;;+2/p-2.
What are the key properties of bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+)?
bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+) has a molecular weight of 331.14 g/mol, XLogP of -1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(2-hydroxyethyl)carbamodithioate);nickel(2+) is sourced from PubChem (CID 3034726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).