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

C11H18F3N5OS — CID 21405907

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

N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21405907) has the molecular formula C11H18F3N5OS and a molecular weight of 325.36 g/mol. Its IUPAC name is N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

• Compound Name: N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
• PubChem CID: 21405907
• Molecular Formula: C11H18F3N5OS
• Molecular Weight: 325.36 g/mol
• Exact Mass: 325.12
• IUPAC Name: N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
• SMILES: CN1CC(NC(C)(C)C)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
• InChI: InChI=1S/C11H18F3N5OS/c1-10(2,3)15-7-5-18(4)6-19(7,20)9-17-16-8(21-9)11(12,13)14/h7,15H,5-6H2,1-4H3
• InChIKey: NNDYXPWRNVJLBR-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.36
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?

The IUPAC name of N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21405907) is N-tert-butyl-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-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?

The canonical SMILES for N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CN1CC(NC(C)(C)C)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.

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

The InChIKey is NNDYXPWRNVJLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5OS/c1-10(2,3)15-7-5-18(4)6-19(7,20)9-17-16-8(21-9)11(12,13)14/h7,15H,5-6H2,1-4H3.

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

N-tert-butyl-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 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21405907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).