1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione

C19H18N2O2S — CID 138976212

IUPAC1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCN(C)C1=C(Sc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H18N2O2S/c1-20(2)16-17(24-15-11-7-4-8-12-15)19(23)21(18(16)22)13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3
InChIKeyJXEUKETWBBRVIC-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.12
Rot. Bonds5

About 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione

1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 138976212) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID138976212
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCN(C)C1=C(Sc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H18N2O2S/c1-20(2)16-17(24-15-11-7-4-8-12-15)19(23)21(18(16)22)13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3
InChIKeyJXEUKETWBBRVIC-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione (CID 138976212) is 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione is CN(C)C1=C(Sc2ccccc2)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is JXEUKETWBBRVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-20(2)16-17(24-15-11-7-4-8-12-15)19(23)21(18(16)22)13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3.
What are the key properties of 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione?
1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 338.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(dimethylamino)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 138976212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).