N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide

C7H11F3N2O2S — CID 156532680

IUPACN-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c1-4(15)6(14)11-2-5(13)12-3-7(8,9)10/h4,15H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyICBUEYQPRLTZLU-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.10
Rot. Bonds4

About N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide

N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide (PubChem CID 156532680) has the molecular formula C7H11F3N2O2S and a molecular weight of 244.24 g/mol. Its IUPAC name is N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide
PubChem CID156532680
Molecular FormulaC7H11F3N2O2S
Molecular Weight244.24 g/mol
Exact Mass244.05
IUPAC NameN-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c1-4(15)6(14)11-2-5(13)12-3-7(8,9)10/h4,15H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyICBUEYQPRLTZLU-UHFFFAOYSA-N
XLogP0.10
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide?
The IUPAC name of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide (CID 156532680) is N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide is CC(S)C(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide?
The InChIKey is ICBUEYQPRLTZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2S/c1-4(15)6(14)11-2-5(13)12-3-7(8,9)10/h4,15H,2-3H2,1H3,(H,11,14)(H,12,13).
What are the key properties of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide?
N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide has a molecular weight of 244.24 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-sulfanylpropanamide is sourced from PubChem (CID 156532680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).