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

C12H14F3N5O2S — CID 21423209

IUPACN-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCN1CC(NCc2ccco2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H14F3N5O2S/c1-19-6-9(16-5-8-3-2-4-22-8)20(21,7-19)11-18-17-10(23-11)12(13,14)15/h2-4,9,16H,5-7H2,1H3
InChIKeyIOLGJQFOHFXAFK-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.97
Rot. Bonds4

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

N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21423209) has the molecular formula C12H14F3N5O2S and a molecular weight of 349.34 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21423209
Molecular FormulaC12H14F3N5O2S
Molecular Weight349.34 g/mol
Exact Mass349.08
IUPAC NameN-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCN1CC(NCc2ccco2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H14F3N5O2S/c1-19-6-9(16-5-8-3-2-4-22-8)20(21,7-19)11-18-17-10(23-11)12(13,14)15/h2-4,9,16H,5-7H2,1H3
InChIKeyIOLGJQFOHFXAFK-UHFFFAOYSA-N
XLogP1.97
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21423209) is N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CN1CC(NCc2ccco2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is IOLGJQFOHFXAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2S/c1-19-6-9(16-5-8-3-2-4-22-8)20(21,7-19)11-18-17-10(23-11)12(13,14)15/h2-4,9,16H,5-7H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 349.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21423209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).