2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C8H11F3N4OS — CID 88840629

IUPAC2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C8H11F3N4OS/c1-2-14-3-4-15(16,5-14)7-13-12-6(17-7)8(9,10)11/h2-5H2,1H3
InChIKeySTSWOQMVCZIVMK-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.65
Rot. Bonds2

About 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 88840629) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID88840629
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC Name2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C8H11F3N4OS/c1-2-14-3-4-15(16,5-14)7-13-12-6(17-7)8(9,10)11/h2-5H2,1H3
InChIKeySTSWOQMVCZIVMK-UHFFFAOYSA-N
XLogP1.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 88840629) is 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is CCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is STSWOQMVCZIVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c1-2-14-3-4-15(16,5-14)7-13-12-6(17-7)8(9,10)11/h2-5H2,1H3.
What are the key properties of 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 268.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 88840629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).