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

C11H18F3N5OS — CID 21405931

IUPAC1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCCNC1CN(CC)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N5OS/c1-3-5-15-8-6-18(4-2)7-19(8,20)10-17-16-9(21-10)11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeyJXSNUSDGFXQRCI-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.98
Rot. Bonds5

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

1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21405931) has the molecular formula C11H18F3N5OS and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound Name1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21405931
Molecular FormulaC11H18F3N5OS
Molecular Weight325.36 g/mol
Exact Mass325.12
IUPAC Name1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCCNC1CN(CC)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N5OS/c1-3-5-15-8-6-18(4-2)7-19(8,20)10-17-16-9(21-10)11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeyJXSNUSDGFXQRCI-UHFFFAOYSA-N
XLogP1.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405901
N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405906
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-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
1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405969
2-(3-Methyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 21507112
1-Ethyl-4-(propylamino)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 68121194
2-[5-(Aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 88821348
N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 88824178

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of 1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21405931) is 1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.
What is the SMILES notation for 1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for 1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CCCNC1CN(CC)C[N+]1([O-])c1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is JXSNUSDGFXQRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5OS/c1-3-5-15-8-6-18(4-2)7-19(8,20)10-17-16-9(21-10)11(12,13)14/h8,15H,3-7H2,1-2H3.
What are the key properties of 1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
1-ethyl-3-oxido-N-propyl-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 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21405931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).