zinc;piperazin-1-ium;triisothiocyanate

C7H11N5S3Zn — CID 139073978

IUPACzinc;piperazin-1-ium;triisothiocyanate
SMILESC1C[NH2+]CCN1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Zn+2]
InChIInChI=1S/C4H10N2.3CNS.Zn/c1-2-6-4-3-5-1;3*2-1-3;/h5-6H,1-4H2;;;;/q;3*-1;+2/p+1
InChIKeyFASPEUXUDGSKBM-UHFFFAOYSA-O
MW326.79 g/mol
LogP0.13
Rot. Bonds

About zinc;piperazin-1-ium;triisothiocyanate

zinc;piperazin-1-ium;triisothiocyanate (PubChem CID 139073978) has the molecular formula C7H11N5S3Zn and a molecular weight of 326.79 g/mol. Its IUPAC name is zinc;piperazin-1-ium;triisothiocyanate.

Molecular Properties

Compound Namezinc;piperazin-1-ium;triisothiocyanate
PubChem CID139073978
Molecular FormulaC7H11N5S3Zn
Molecular Weight326.79 g/mol
Exact Mass324.95
IUPAC Namezinc;piperazin-1-ium;triisothiocyanate
SMILESC1C[NH2+]CCN1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Zn+2]
InChIInChI=1S/C4H10N2.3CNS.Zn/c1-2-6-4-3-5-1;3*2-1-3;/h5-6H,1-4H2;;;;/q;3*-1;+2/p+1
InChIKeyFASPEUXUDGSKBM-UHFFFAOYSA-O
XLogP0.13
TPSA95.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 zinc;piperazin-1-ium;triisothiocyanate?
The IUPAC name of zinc;piperazin-1-ium;triisothiocyanate (CID 139073978) is zinc;piperazin-1-ium;triisothiocyanate.
What is the SMILES notation for zinc;piperazin-1-ium;triisothiocyanate?
The canonical SMILES for zinc;piperazin-1-ium;triisothiocyanate is C1C[NH2+]CCN1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Zn+2].
What is the InChIKey of zinc;piperazin-1-ium;triisothiocyanate?
The InChIKey is FASPEUXUDGSKBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H10N2.3CNS.Zn/c1-2-6-4-3-5-1;3*2-1-3;/h5-6H,1-4H2;;;;/q;3*-1;+2/p+1.
What are the key properties of zinc;piperazin-1-ium;triisothiocyanate?
zinc;piperazin-1-ium;triisothiocyanate has a molecular weight of 326.79 g/mol, XLogP of 0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;piperazin-1-ium;triisothiocyanate is sourced from PubChem (CID 139073978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).