cadmium(2+);thiocyanatomercury;diisothiocyanate

C3CdHgN3S3 — CID 172812009

IUPACcadmium(2+);thiocyanatomercury;diisothiocyanate
SMILESN#CS[Hg].[Cd+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/CHNS.2CNS.Cd.Hg/c3*2-1-3;;/h3H;;;;/q;2*-1;+2;+1/p-1
InChIKeyRVZOQSWNQYXKRU-UHFFFAOYSA-M
MW487.26 g/mol
LogP1.98
Rot. Bonds

About cadmium(2+);thiocyanatomercury;diisothiocyanate

cadmium(2+);thiocyanatomercury;diisothiocyanate (PubChem CID 172812009) has the molecular formula C3CdHgN3S3 and a molecular weight of 487.26 g/mol. Its IUPAC name is cadmium(2+);thiocyanatomercury;diisothiocyanate.

Molecular Properties

Compound Namecadmium(2+);thiocyanatomercury;diisothiocyanate
PubChem CID172812009
Molecular FormulaC3CdHgN3S3
Molecular Weight487.26 g/mol
Exact Mass489.80
IUPAC Namecadmium(2+);thiocyanatomercury;diisothiocyanate
SMILESN#CS[Hg].[Cd+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/CHNS.2CNS.Cd.Hg/c3*2-1-3;;/h3H;;;;/q;2*-1;+2;+1/p-1
InChIKeyRVZOQSWNQYXKRU-UHFFFAOYSA-M
XLogP1.98
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cadmium(2+);thiocyanatomercury;diisothiocyanate?
The IUPAC name of cadmium(2+);thiocyanatomercury;diisothiocyanate (CID 172812009) is cadmium(2+);thiocyanatomercury;diisothiocyanate.
What is the SMILES notation for cadmium(2+);thiocyanatomercury;diisothiocyanate?
The canonical SMILES for cadmium(2+);thiocyanatomercury;diisothiocyanate is N#CS[Hg].[Cd+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of cadmium(2+);thiocyanatomercury;diisothiocyanate?
The InChIKey is RVZOQSWNQYXKRU-UHFFFAOYSA-M. The full InChI is InChI=1S/CHNS.2CNS.Cd.Hg/c3*2-1-3;;/h3H;;;;/q;2*-1;+2;+1/p-1.
What are the key properties of cadmium(2+);thiocyanatomercury;diisothiocyanate?
cadmium(2+);thiocyanatomercury;diisothiocyanate has a molecular weight of 487.26 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);thiocyanatomercury;diisothiocyanate is sourced from PubChem (CID 172812009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).