copper bis(N,N-dibutylcarbamodithioate)

C18H36CuN2S4 — CID 26336

IUPACcopper bis(N,N-dibutylcarbamodithioate)
SMILESCCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Cu+2]
InChIInChI=1S/2C9H19NS2.Cu/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2
InChIKeyIXPUJMULXNNEHS-UHFFFAOYSA-L
MW472.31 g/mol
LogP5.44
Rot. Bonds12

About copper bis(N,N-dibutylcarbamodithioate)

copper bis(N,N-dibutylcarbamodithioate) (PubChem CID 26336) has the molecular formula C18H36CuN2S4 and a molecular weight of 472.31 g/mol. Its IUPAC name is copper bis(N,N-dibutylcarbamodithioate).

Molecular Properties

Compound Namecopper bis(N,N-dibutylcarbamodithioate)
PubChem CID26336
Molecular FormulaC18H36CuN2S4
Molecular Weight472.31 g/mol
Exact Mass471.11
IUPAC Namecopper bis(N,N-dibutylcarbamodithioate)
SMILESCCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Cu+2]
InChIInChI=1S/2C9H19NS2.Cu/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2
InChIKeyIXPUJMULXNNEHS-UHFFFAOYSA-L
XLogP5.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of copper bis(N,N-dibutylcarbamodithioate)?
The IUPAC name of copper bis(N,N-dibutylcarbamodithioate) (CID 26336) is copper bis(N,N-dibutylcarbamodithioate).
What is the SMILES notation for copper bis(N,N-dibutylcarbamodithioate)?
The canonical SMILES for copper bis(N,N-dibutylcarbamodithioate) is CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Cu+2].
What is the InChIKey of copper bis(N,N-dibutylcarbamodithioate)?
The InChIKey is IXPUJMULXNNEHS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H19NS2.Cu/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2.
What are the key properties of copper bis(N,N-dibutylcarbamodithioate)?
copper bis(N,N-dibutylcarbamodithioate) has a molecular weight of 472.31 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(N,N-dibutylcarbamodithioate) is sourced from PubChem (CID 26336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).