(3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione

C18H18N2O2S — CID 25345840

IUPAC(3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
SMILESCSc1ccc(N[C@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H18N2O2S/c1-23-15-9-7-14(8-10-15)19-16-11-17(21)20(18(16)22)12-13-5-3-2-4-6-13/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
InChIKeyZXBVFVGNQPFUMK-INIZCTEOSA-N
MW326.42 g/mol
LogP3.15
Rot. Bonds5

About (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione

(3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione (PubChem CID 25345840) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
PubChem CID25345840
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
SMILESCSc1ccc(N[C@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H18N2O2S/c1-23-15-9-7-14(8-10-15)19-16-11-17(21)20(18(16)22)12-13-5-3-2-4-6-13/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
InChIKeyZXBVFVGNQPFUMK-INIZCTEOSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(4-methylsulfanylanilino)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 51509569
(3R)-1-benzyl-3-(3,4-dimethoxyanilino)pyrrolidine-2,5-dione
CID 51613691
1-benzyl-3-(cyclohexylamino)pyrrolidine-2,5-dione
CID 155114952
N'-(1-benzyl-2,5-dioxopyrrolidin-3-yl)benzohydrazide
CID 4101151
1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
N'-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzohydrazide
CID 2492890
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 51659053
1-(2-phenylethyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione
CID 42911442
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
CID 42891162

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione (CID 25345840) is (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione is CSc1ccc(N[C@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione?
The InChIKey is ZXBVFVGNQPFUMK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-23-15-9-7-14(8-10-15)19-16-11-17(21)20(18(16)22)12-13-5-3-2-4-6-13/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione?
(3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione has a molecular weight of 326.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 25345840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).