3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione

C14H18N2O2S — CID 43636337

IUPAC3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCSc1cccc(NC2CC(=O)N(C(C)C)C2=O)c1
InChIInChI=1S/C14H18N2O2S/c1-9(2)16-13(17)8-12(14(16)18)15-10-5-4-6-11(7-10)19-3/h4-7,9,12,15H,8H2,1-3H3
InChIKeyVYQXDTHTJFSJTG-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.36
Rot. Bonds4

About 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione

3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 43636337) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione
PubChem CID43636337
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCSc1cccc(NC2CC(=O)N(C(C)C)C2=O)c1
InChIInChI=1S/C14H18N2O2S/c1-9(2)16-13(17)8-12(14(16)18)15-10-5-4-6-11(7-10)19-3/h4-7,9,12,15H,8H2,1-3H3
InChIKeyVYQXDTHTJFSJTG-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-[3-(trifluoromethyl)anilino]pyrrolidine-2,5-dione
CID 43636390
3-(3,4-dimethoxyanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636447
3-(4-iodoanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636637
1-propan-2-yl-3-(4-propan-2-ylanilino)pyrrolidine-2,5-dione
CID 43636471
3-(3-chloro-5-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 107364701
1-butan-2-yl-3-(3-chloroanilino)pyrrolidine-2,5-dione
CID 43638142
1-propan-2-yl-3-(quinolin-3-ylamino)pyrrolidine-2,5-dione
CID 62783272
3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile
CID 43637969
3-[(1-ethyl-6-oxo-3-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 60934332
1-butan-2-yl-3-(pyridin-3-ylamino)pyrrolidine-2,5-dione
CID 43638129
3-[2-(3-fluorophenyl)ethylamino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636840
2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile
CID 43636189

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione (CID 43636337) is 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione is CSc1cccc(NC2CC(=O)N(C(C)C)C2=O)c1.
What is the InChIKey of 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is VYQXDTHTJFSJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9(2)16-13(17)8-12(14(16)18)15-10-5-4-6-11(7-10)19-3/h4-7,9,12,15H,8H2,1-3H3.
What are the key properties of 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 278.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 43636337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).