N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine

C11H18F3N5OS — CID 21405954

IUPACN,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCN(CC)C1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N5OS/c1-4-18(5-2)8-6-17(3)7-19(8,20)10-16-15-9(21-10)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyXIUNWFQYEYODBG-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.93
Rot. Bonds4

About N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine

N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21405954) has the molecular formula C11H18F3N5OS and a molecular weight of 325.36 g/mol. Its IUPAC name is N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound NameN,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21405954
Molecular FormulaC11H18F3N5OS
Molecular Weight325.36 g/mol
Exact Mass325.12
IUPAC NameN,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCN(CC)C1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N5OS/c1-4-18(5-2)8-6-17(3)7-19(8,20)10-16-15-9(21-10)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyXIUNWFQYEYODBG-UHFFFAOYSA-N
XLogP1.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405907
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
N-hexyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405928
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
1-Ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
CID 21440067
2-(3-Methyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 21507112
4-(Diethylamino)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 68121171
2-[5-(Aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 88821348
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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21405954) is N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.
What is the SMILES notation for N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CCN(CC)C1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1.
What is the InChIKey of N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is XIUNWFQYEYODBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5OS/c1-4-18(5-2)8-6-17(3)7-19(8,20)10-16-15-9(21-10)11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 325.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21405954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).