bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)

C26H22HgN8S2 — CID 5489934

IUPACbis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)
SMILES[Hg+2].[S-]C(=N\Nc1ccccc1)/N=N/c1ccccc1.[S-]C(=N\Nc1ccccc1)/N=N/c1ccccc1
InChIInChI=1S/2C13H12N4S.Hg/c2*18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12;/h2*1-10,14H,(H,16,18);/q;;+2/p-2/b2*17-15+;
InChIKeyJNLPWEHDIDONKL-RVUOTHGYSA-L
MW711.24 g/mol
LogP7.40
Rot. Bonds6

About bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)

bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+) (PubChem CID 5489934) has the molecular formula C26H22HgN8S2 and a molecular weight of 711.24 g/mol. Its IUPAC name is bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+).

Molecular Properties

Compound Namebis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)
PubChem CID5489934
Molecular FormulaC26H22HgN8S2
Molecular Weight711.24 g/mol
Exact Mass712.11
IUPAC Namebis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)
SMILES[Hg+2].[S-]C(=N\Nc1ccccc1)/N=N/c1ccccc1.[S-]C(=N\Nc1ccccc1)/N=N/c1ccccc1
InChIInChI=1S/2C13H12N4S.Hg/c2*18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12;/h2*1-10,14H,(H,16,18);/q;;+2/p-2/b2*17-15+;
InChIKeyJNLPWEHDIDONKL-RVUOTHGYSA-L
XLogP7.40
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.24
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)?
The IUPAC name of bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+) (CID 5489934) is bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+).
What is the SMILES notation for bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)?
The canonical SMILES for bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+) is [Hg+2].[S-]C(=N\Nc1ccccc1)/N=N/c1ccccc1.[S-]C(=N\Nc1ccccc1)/N=N/c1ccccc1.
What is the InChIKey of bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)?
The InChIKey is JNLPWEHDIDONKL-RVUOTHGYSA-L. The full InChI is InChI=1S/2C13H12N4S.Hg/c2*18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12;/h2*1-10,14H,(H,16,18);/q;;+2/p-2/b2*17-15+;.
What are the key properties of bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)?
bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+) has a molecular weight of 711.24 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+) is sourced from PubChem (CID 5489934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).