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

C14H16F3N5OS — CID 21405918

IUPACN-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCN1CC(NCc2ccccc2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C14H16F3N5OS/c1-21-8-11(18-7-10-5-3-2-4-6-10)22(23,9-21)13-20-19-12(24-13)14(15,16)17/h2-6,11,18H,7-9H2,1H3
InChIKeyQIXWOXMGDYFTSG-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.38
Rot. Bonds4

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

N-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21405918) has the molecular formula C14H16F3N5OS and a molecular weight of 359.38 g/mol. Its IUPAC name is N-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound NameN-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21405918
Molecular FormulaC14H16F3N5OS
Molecular Weight359.38 g/mol
Exact Mass359.10
IUPAC NameN-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCN1CC(NCc2ccccc2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C14H16F3N5OS/c1-21-8-11(18-7-10-5-3-2-4-6-10)22(23,9-21)13-20-19-12(24-13)14(15,16)17/h2-6,11,18H,7-9H2,1H3
InChIKeyQIXWOXMGDYFTSG-UHFFFAOYSA-N
XLogP2.38
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.38
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 N-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of N-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21405918) is N-benzyl-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-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for N-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CN1CC(NCc2ccccc2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of N-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is QIXWOXMGDYFTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5OS/c1-21-8-11(18-7-10-5-3-2-4-6-10)22(23,9-21)13-20-19-12(24-13)14(15,16)17/h2-6,11,18H,7-9H2,1H3.
What are the key properties of N-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
N-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 359.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21405918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).