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

C7H10F3N5OS — CID 21405935

IUPAC1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCN1CC(N)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C7H10F3N5OS/c1-14-2-4(11)15(16,3-14)6-13-12-5(17-6)7(8,9)10/h4H,2-3,11H2,1H3
InChIKeyLBKDRSVIOCUORA-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.55
Rot. Bonds1

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

1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21405935) has the molecular formula C7H10F3N5OS and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound Name1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21405935
Molecular FormulaC7H10F3N5OS
Molecular Weight269.25 g/mol
Exact Mass269.06
IUPAC Name1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCN1CC(N)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C7H10F3N5OS/c1-14-2-4(11)15(16,3-14)6-13-12-5(17-6)7(8,9)10/h4H,2-3,11H2,1H3
InChIKeyLBKDRSVIOCUORA-UHFFFAOYSA-N
XLogP0.55
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of 1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21405935) is 1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.
What is the SMILES notation for 1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for 1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CN1CC(N)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is LBKDRSVIOCUORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5OS/c1-14-2-4(11)15(16,3-14)6-13-12-5(17-6)7(8,9)10/h4H,2-3,11H2,1H3.
What are the key properties of 1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 269.25 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21405935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).