mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)

C12H24HgN6S4 — CID 88526149

IUPACmercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)
SMILESCN(C(=S)[S-])N1CCNCC1.CN(C(=S)[S-])N1CCNCC1.[Hg+2]
InChIInChI=1S/2C6H13N3S2.Hg/c2*1-8(6(10)11)9-4-2-7-3-5-9;/h2*7H,2-5H2,1H3,(H,10,11);/q;;+2/p-2
InChIKeyYTBJUJISGOMXBL-UHFFFAOYSA-L
MW581.22 g/mol
LogP-0.86
Rot. Bonds2

About mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)

mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate) (PubChem CID 88526149) has the molecular formula C12H24HgN6S4 and a molecular weight of 581.22 g/mol. Its IUPAC name is mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate).

Molecular Properties

Compound Namemercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)
PubChem CID88526149
Molecular FormulaC12H24HgN6S4
Molecular Weight581.22 g/mol
Exact Mass582.07
IUPAC Namemercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)
SMILESCN(C(=S)[S-])N1CCNCC1.CN(C(=S)[S-])N1CCNCC1.[Hg+2]
InChIInChI=1S/2C6H13N3S2.Hg/c2*1-8(6(10)11)9-4-2-7-3-5-9;/h2*7H,2-5H2,1H3,(H,10,11);/q;;+2/p-2
InChIKeyYTBJUJISGOMXBL-UHFFFAOYSA-L
XLogP-0.86
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)?
The IUPAC name of mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate) (CID 88526149) is mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate).
What is the SMILES notation for mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)?
The canonical SMILES for mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate) is CN(C(=S)[S-])N1CCNCC1.CN(C(=S)[S-])N1CCNCC1.[Hg+2].
What is the InChIKey of mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)?
The InChIKey is YTBJUJISGOMXBL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H13N3S2.Hg/c2*1-8(6(10)11)9-4-2-7-3-5-9;/h2*7H,2-5H2,1H3,(H,10,11);/q;;+2/p-2.
What are the key properties of mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate)?
mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate) has a molecular weight of 581.22 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for mercury(2+);bis(N-methyl-N-piperazin-1-ylcarbamodithioate) is sourced from PubChem (CID 88526149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).