3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide

C12H12F3N3OS — CID 103368513

IUPAC3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CC(=O)Nc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)7(11(16)20)5-18-6-10(19)17-8-3-1-2-4-9(8)18/h1-4,7H,5-6H2,(H2,16,20)(H,17,19)
InChIKeyWNVBNKRKELBWNY-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.91
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide (PubChem CID 103368513) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide
PubChem CID103368513
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CC(=O)Nc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)7(11(16)20)5-18-6-10(19)17-8-3-1-2-4-9(8)18/h1-4,7H,5-6H2,(H2,16,20)(H,17,19)
InChIKeyWNVBNKRKELBWNY-UHFFFAOYSA-N
XLogP1.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide (CID 103368513) is 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide is NC(=S)C(CN1CC(=O)Nc2ccccc21)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide?
The InChIKey is WNVBNKRKELBWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)7(11(16)20)5-18-6-10(19)17-8-3-1-2-4-9(8)18/h1-4,7H,5-6H2,(H2,16,20)(H,17,19).
What are the key properties of 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide has a molecular weight of 303.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).