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

C9H12F3N5O3S — CID 21434233

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

[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate (PubChem CID 21434233) has the molecular formula C9H12F3N5O3S and a molecular weight of 327.29 g/mol. Its IUPAC name is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate
• PubChem CID: 21434233
• Molecular Formula: C9H12F3N5O3S
• Molecular Weight: 327.29 g/mol
• Exact Mass: 327.06
• IUPAC Name: [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate
• SMILES: CNC(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C9H12F3N5O3S/c1-13-8(18)20-5-3-16(2)4-17(5,19)7-15-14-6(21-7)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,18)
• InChIKey: SKKYHIMUTFZUDZ-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.29
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-yl] N-methylcarbamate?

The IUPAC name of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate (CID 21434233) is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate.

What is the SMILES notation for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate?

The canonical SMILES for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate is CNC(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1.

What is the InChIKey of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate?

The InChIKey is SKKYHIMUTFZUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3S/c1-13-8(18)20-5-3-16(2)4-17(5,19)7-15-14-6(21-7)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,18).

What are the key properties of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate?

[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate has a molecular weight of 327.29 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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-yl] N-methylcarbamate is sourced from PubChem (CID 21434233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).