cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid

C4H6CsF3N4O2S — CID 174391523

IUPACcesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid
SMILESN#CSN=C(N)N.O=C(O)C(F)(F)F.[Cs+].[H-]
InChIInChI=1S/C2HF3O2.C2H4N4S.Cs.H/c3-2(4,5)1(6)7;3-1-7-6-2(4)5;;/h(H,6,7);(H4,4,5,6);;/q;;+1;-1
InChIKeyGBOUPYFTXNHBQI-UHFFFAOYSA-N
MW364.08 g/mol
LogP-2.86
Rot. Bonds1

About cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid

cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid (PubChem CID 174391523) has the molecular formula C4H6CsF3N4O2S and a molecular weight of 364.08 g/mol. Its IUPAC name is cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid
PubChem CID174391523
Molecular FormulaC4H6CsF3N4O2S
Molecular Weight364.08 g/mol
Exact Mass363.92
IUPAC Namecesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid
SMILESN#CSN=C(N)N.O=C(O)C(F)(F)F.[Cs+].[H-]
InChIInChI=1S/C2HF3O2.C2H4N4S.Cs.H/c3-2(4,5)1(6)7;3-1-7-6-2(4)5;;/h(H,6,7);(H4,4,5,6);;/q;;+1;-1
InChIKeyGBOUPYFTXNHBQI-UHFFFAOYSA-N
XLogP-2.86
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 5-2.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid?
The IUPAC name of cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid (CID 174391523) is cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid?
The canonical SMILES for cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid is N#CSN=C(N)N.O=C(O)C(F)(F)F.[Cs+].[H-].
What is the InChIKey of cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid?
The InChIKey is GBOUPYFTXNHBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF3O2.C2H4N4S.Cs.H/c3-2(4,5)1(6)7;3-1-7-6-2(4)5;;/h(H,6,7);(H4,4,5,6);;/q;;+1;-1.
What are the key properties of cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid?
cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid has a molecular weight of 364.08 g/mol, XLogP of -2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;(diaminomethylideneamino) thiocyanate;hydride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174391523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).