2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide

C13H14N2O3S — CID 54904897

IUPAC2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide
SMILESCC1CC(=O)N(c2ccccc2OCC(N)=S)C1=O
InChIInChI=1S/C13H14N2O3S/c1-8-6-12(16)15(13(8)17)9-4-2-3-5-10(9)18-7-11(14)19/h2-5,8H,6-7H2,1H3,(H2,14,19)
InChIKeyFEEAQNQSQNSKRM-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.25
Rot. Bonds4

About 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide

2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide (PubChem CID 54904897) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide.

Molecular Properties

Compound Name2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide
PubChem CID54904897
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide
SMILESCC1CC(=O)N(c2ccccc2OCC(N)=S)C1=O
InChIInChI=1S/C13H14N2O3S/c1-8-6-12(16)15(13(8)17)9-4-2-3-5-10(9)18-7-11(14)19/h2-5,8H,6-7H2,1H3,(H2,14,19)
InChIKeyFEEAQNQSQNSKRM-UHFFFAOYSA-N
XLogP1.25
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
CID 64836673
(3R)-3-methyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 6925391
2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 54904939
1-[2-(aminomethyl)phenyl]-3-methylpyrrolidine-2,5-dione
CID 61038416
2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide
CID 107409650
(3S)-1-(2-tert-butylphenyl)-3-methylpyrrolidine-2,5-dione
CID 134861752
4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 55037235
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
CID 55139505
1-(3-amino-2-methylphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037932
1-[4-(aminomethyl)-2-methoxyphenyl]-3-methylpyrrolidine-2,5-dione
CID 113460325
(3R)-1-(2-ethoxyphenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
CID 732451
(1-ethylpiperidin-4-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 134866440

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide?
The IUPAC name of 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide (CID 54904897) is 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide.
What is the SMILES notation for 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide?
The canonical SMILES for 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide is CC1CC(=O)N(c2ccccc2OCC(N)=S)C1=O.
What is the InChIKey of 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide?
The InChIKey is FEEAQNQSQNSKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-6-12(16)15(13(8)17)9-4-2-3-5-10(9)18-7-11(14)19/h2-5,8H,6-7H2,1H3,(H2,14,19).
What are the key properties of 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide?
2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide has a molecular weight of 278.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide is sourced from PubChem (CID 54904897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).