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

C13H16F3N5O2S — CID 21423216

IUPAC1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCN1CC(NCc2ccco2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C13H16F3N5O2S/c1-2-20-7-10(17-6-9-4-3-5-23-9)21(22,8-20)12-19-18-11(24-12)13(14,15)16/h3-5,10,17H,2,6-8H2,1H3
InChIKeyPINYWWRRIDKCIO-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.36
Rot. Bonds5

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

1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21423216) has the molecular formula C13H16F3N5O2S and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21423216
Molecular FormulaC13H16F3N5O2S
Molecular Weight363.37 g/mol
Exact Mass363.10
IUPAC Name1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCN1CC(NCc2ccco2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C13H16F3N5O2S/c1-2-20-7-10(17-6-9-4-3-5-23-9)21(22,8-20)12-19-18-11(24-12)13(14,15)16/h3-5,10,17H,2,6-8H2,1H3
InChIKeyPINYWWRRIDKCIO-UHFFFAOYSA-N
XLogP2.36
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.36
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 1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of 1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21423216) is 1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.
What is the SMILES notation for 1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for 1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CCN1CC(NCc2ccco2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is PINYWWRRIDKCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2S/c1-2-20-7-10(17-6-9-4-3-5-23-9)21(22,8-20)12-19-18-11(24-12)13(14,15)16/h3-5,10,17H,2,6-8H2,1H3.
What are the key properties of 1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 363.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21423216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).