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

C10H14F3N5OS — CID 88821348

IUPAC2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCN1CC(N2CC2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H14F3N5OS/c1-2-16-5-7(17-3-4-17)18(19,6-16)9-15-14-8(20-9)10(11,12)13/h7H,2-6H2,1H3
InChIKeyGRWSUDQZWJHJOZ-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.30
Rot. Bonds3

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

2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 88821348) has the molecular formula C10H14F3N5OS and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID88821348
Molecular FormulaC10H14F3N5OS
Molecular Weight309.32 g/mol
Exact Mass309.09
IUPAC Name2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCN1CC(N2CC2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H14F3N5OS/c1-2-16-5-7(17-3-4-17)18(19,6-16)9-15-14-8(20-9)10(11,12)13/h7H,2-6H2,1H3
InChIKeyGRWSUDQZWJHJOZ-UHFFFAOYSA-N
XLogP1.30
TPSA55.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405924
1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405931
1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405935
N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405954
2-(3-Methyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 21507112
Potassium;2-(3-ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydroxide
CID 88840628
Potassium;2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole;hydroxide
CID 88841596
Potassium;3-ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one;hydride
CID 173461200
3-Ethyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one
CID 88840626
2-(3-Ethyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 88840629
2-(3-Butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 88841597
2-[5-(Aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole
CID 88821264

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 88821348) is 2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is CCN1CC(N2CC2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is GRWSUDQZWJHJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5OS/c1-2-16-5-7(17-3-4-17)18(19,6-16)9-15-14-8(20-9)10(11,12)13/h7H,2-6H2,1H3.
What are the key properties of 2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 309.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 88821348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).