zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate

C10H11N5O2S2Zn — CID 168986218

IUPACzinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)c([S-])nc2c1.[NH-]CCN.[Zn+2]
InChIInChI=1S/C8H5N3O2S2.C2H7N2.Zn/c12-11(13)4-1-2-5-6(3-4)10-8(15)7(14)9-5;3-1-2-4;/h1-3H,(H,9,14)(H,10,15);3H,1-2,4H2;/q;-1;+2/p-1
InChIKeyMOCWERQHLPSGOT-UHFFFAOYSA-M
MW362.76 g/mol
LogP2.10
Rot. Bonds2

About zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate

zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate (PubChem CID 168986218) has the molecular formula C10H11N5O2S2Zn and a molecular weight of 362.76 g/mol. Its IUPAC name is zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate.

Molecular Properties

Compound Namezinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate
PubChem CID168986218
Molecular FormulaC10H11N5O2S2Zn
Molecular Weight362.76 g/mol
Exact Mass360.96
IUPAC Namezinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)c([S-])nc2c1.[NH-]CCN.[Zn+2]
InChIInChI=1S/C8H5N3O2S2.C2H7N2.Zn/c12-11(13)4-1-2-5-6(3-4)10-8(15)7(14)9-5;3-1-2-4;/h1-3H,(H,9,14)(H,10,15);3H,1-2,4H2;/q;-1;+2/p-1
InChIKeyMOCWERQHLPSGOT-UHFFFAOYSA-M
XLogP2.10
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.76
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate?
The IUPAC name of zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate (CID 168986218) is zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate.
What is the SMILES notation for zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate?
The canonical SMILES for zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate is O=[N+]([O-])c1ccc2[nH]c(=S)c([S-])nc2c1.[NH-]CCN.[Zn+2].
What is the InChIKey of zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate?
The InChIKey is MOCWERQHLPSGOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5N3O2S2.C2H7N2.Zn/c12-11(13)4-1-2-5-6(3-4)10-8(15)7(14)9-5;3-1-2-4;/h1-3H,(H,9,14)(H,10,15);3H,1-2,4H2;/q;-1;+2/p-1.
What are the key properties of zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate?
zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate has a molecular weight of 362.76 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-aminoethylazanide;7-nitro-3-sulfanylidene-4H-quinoxaline-2-thiolate is sourced from PubChem (CID 168986218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).