3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one

C10H13F3N4O2S — CID 88841595

IUPAC3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one
SMILESCCCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C10H13F3N4O2S/c1-2-3-4-16-5-6-17(19,9(16)18)8-15-14-7(20-8)10(11,12)13/h2-6H2,1H3
InChIKeyUEXILRPSTZYMCU-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.60
Rot. Bonds4

About 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one

3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one (PubChem CID 88841595) has the molecular formula C10H13F3N4O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one.

Molecular Properties

Compound Name3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one
PubChem CID88841595
Molecular FormulaC10H13F3N4O2S
Molecular Weight310.30 g/mol
Exact Mass310.07
IUPAC Name3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one
SMILESCCCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C10H13F3N4O2S/c1-2-3-4-16-5-6-17(19,9(16)18)8-15-14-7(20-8)10(11,12)13/h2-6H2,1H3
InChIKeyUEXILRPSTZYMCU-UHFFFAOYSA-N
XLogP2.60
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one?
The IUPAC name of 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one (CID 88841595) is 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one.
What is the SMILES notation for 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one?
The canonical SMILES for 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one is CCCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1=O.
What is the InChIKey of 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one?
The InChIKey is UEXILRPSTZYMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2S/c1-2-3-4-16-5-6-17(19,9(16)18)8-15-14-7(20-8)10(11,12)13/h2-6H2,1H3.
What are the key properties of 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one?
3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one has a molecular weight of 310.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-one is sourced from PubChem (CID 88841595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).