3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one

C8H9F3N4O2S — CID 88840626

IUPAC3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one
SMILESCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C8H9F3N4O2S/c1-2-14-3-4-15(17,7(14)16)6-13-12-5(18-6)8(9,10)11/h2-4H2,1H3
InChIKeyRNNFMBWYRHAOBH-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.82
Rot. Bonds2

About 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one

3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one (PubChem CID 88840626) has the molecular formula C8H9F3N4O2S and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one.

Molecular Properties

Compound Name3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one
PubChem CID88840626
Molecular FormulaC8H9F3N4O2S
Molecular Weight282.25 g/mol
Exact Mass282.04
IUPAC Name3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one
SMILESCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C8H9F3N4O2S/c1-2-14-3-4-15(17,7(14)16)6-13-12-5(18-6)8(9,10)11/h2-4H2,1H3
InChIKeyRNNFMBWYRHAOBH-UHFFFAOYSA-N
XLogP1.82
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one?
The IUPAC name of 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one (CID 88840626) is 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one.
What is the SMILES notation for 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one?
The canonical SMILES for 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one is CCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1=O.
What is the InChIKey of 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one?
The InChIKey is RNNFMBWYRHAOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2S/c1-2-14-3-4-15(17,7(14)16)6-13-12-5(18-6)8(9,10)11/h2-4H2,1H3.
What are the key properties of 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one?
3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one has a molecular weight of 282.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one is sourced from PubChem (CID 88840626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).