tris(N,N-diethylcarbamodithioate);ruthenium(3+)

C15H30N3RuS6 — CID 101036652

IUPACtris(N,N-diethylcarbamodithioate);ruthenium(3+)
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Ru+3]
InChIInChI=1S/3C5H11NS2.Ru/c3*1-3-6(4-2)5(7)8;/h3*3-4H2,1-2H3,(H,7,8);/q;;;+3/p-3
InChIKeyTXUIOEZIVNHOMN-UHFFFAOYSA-K
MW545.90 g/mol
LogP3.48
Rot. Bonds6

About tris(N,N-diethylcarbamodithioate);ruthenium(3+)

tris(N,N-diethylcarbamodithioate);ruthenium(3+) (PubChem CID 101036652) has the molecular formula C15H30N3RuS6 and a molecular weight of 545.90 g/mol. Its IUPAC name is tris(N,N-diethylcarbamodithioate);ruthenium(3+).

Molecular Properties

Compound Nametris(N,N-diethylcarbamodithioate);ruthenium(3+)
PubChem CID101036652
Molecular FormulaC15H30N3RuS6
Molecular Weight545.90 g/mol
Exact Mass545.98
IUPAC Nametris(N,N-diethylcarbamodithioate);ruthenium(3+)
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Ru+3]
InChIInChI=1S/3C5H11NS2.Ru/c3*1-3-6(4-2)5(7)8;/h3*3-4H2,1-2H3,(H,7,8);/q;;;+3/p-3
InChIKeyTXUIOEZIVNHOMN-UHFFFAOYSA-K
XLogP3.48
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.90
LogP ≤ 53.48
H-Bond Donors ≤ 50
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 tris(N,N-diethylcarbamodithioate);ruthenium(3+)?
The IUPAC name of tris(N,N-diethylcarbamodithioate);ruthenium(3+) (CID 101036652) is tris(N,N-diethylcarbamodithioate);ruthenium(3+).
What is the SMILES notation for tris(N,N-diethylcarbamodithioate);ruthenium(3+)?
The canonical SMILES for tris(N,N-diethylcarbamodithioate);ruthenium(3+) is CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Ru+3].
What is the InChIKey of tris(N,N-diethylcarbamodithioate);ruthenium(3+)?
The InChIKey is TXUIOEZIVNHOMN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H11NS2.Ru/c3*1-3-6(4-2)5(7)8;/h3*3-4H2,1-2H3,(H,7,8);/q;;;+3/p-3.
What are the key properties of tris(N,N-diethylcarbamodithioate);ruthenium(3+)?
tris(N,N-diethylcarbamodithioate);ruthenium(3+) has a molecular weight of 545.90 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-diethylcarbamodithioate);ruthenium(3+) is sourced from PubChem (CID 101036652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).