2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide

C15H14F3N3OS — CID 2806433

IUPAC2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
SMILESN#CC(C(=O)N1CCCC1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)10-4-3-5-11(8-10)20-13(23)12(9-19)14(22)21-6-1-2-7-21/h3-5,8,12H,1-2,6-7H2,(H,20,23)
InChIKeyZKJGUHMMHVDPOE-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.21
Rot. Bonds3

About 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide

2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide (PubChem CID 2806433) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide.

Molecular Properties

Compound Name2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
PubChem CID2806433
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
SMILESN#CC(C(=O)N1CCCC1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)10-4-3-5-11(8-10)20-13(23)12(9-19)14(22)21-6-1-2-7-21/h3-5,8,12H,1-2,6-7H2,(H,20,23)
InChIKeyZKJGUHMMHVDPOE-UHFFFAOYSA-N
XLogP3.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ZK-thiazolidinone
CID 73442801
1-cyclohexyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 16077255
5-oxo-1-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 4796520
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 2219814
2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 2806434
(2r,3r)-3-{[3,5-Bis(Trifluoromethyl)phenyl]amino}-2-Cyano-3-Thioxopropanamide
CID 11963545
(3R)-3-[3,5-Bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide
CID 131704303
5-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 2883421
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-(trifluoromethyl)phenyl)propanamide
CID 17034887
1-(3-fluorophenyl)-2-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46048999
N-tert-butyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46163878
N-(3-(Trifluoromethyl)phenyl)azetidine-3-carboxamide
CID 65962552

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide?
The IUPAC name of 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide (CID 2806433) is 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide.
What is the SMILES notation for 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide?
The canonical SMILES for 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide is N#CC(C(=O)N1CCCC1)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide?
The InChIKey is ZKJGUHMMHVDPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c16-15(17,18)10-4-3-5-11(8-10)20-13(23)12(9-19)14(22)21-6-1-2-7-21/h3-5,8,12H,1-2,6-7H2,(H,20,23).
What are the key properties of 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide?
2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide has a molecular weight of 341.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide is sourced from PubChem (CID 2806433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).