1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione

C13H16N2O2S — CID 79149005

IUPAC1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione
SMILESCc1cc(SCCN2C(=O)CCC2=O)ccc1N
InChIInChI=1S/C13H16N2O2S/c1-9-8-10(2-3-11(9)14)18-7-6-15-12(16)4-5-13(15)17/h2-3,8H,4-7,14H2,1H3
InChIKeyVHXYLYVUEINKSC-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.82
Rot. Bonds4

About 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione

1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione (PubChem CID 79149005) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione
PubChem CID79149005
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione
SMILESCc1cc(SCCN2C(=O)CCC2=O)ccc1N
InChIInChI=1S/C13H16N2O2S/c1-9-8-10(2-3-11(9)14)18-7-6-15-12(16)4-5-13(15)17/h2-3,8H,4-7,14H2,1H3
InChIKeyVHXYLYVUEINKSC-UHFFFAOYSA-N
XLogP1.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]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

3-[(2-Aminophenyl)thio]-1-ethyl-2,5-pyrrolidinedione
CID 2983197
2-(2,4-Dioxo-3-propyl-thiazolidin-5-yl)-N-p-tolyl-acetamide
CID 3155762
3-(2-Aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione
CID 3146057
2-(2,4-Dioxo-3-propyl-thiazolidin-5-yl)-N-o-tolyl-acetamide
CID 3155763
1-[(2-Aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one
CID 166514301
3-(2-Aminophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione
CID 3850482
(3S)-3-(2-aminophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione
CID 6925519
(3R)-3-(2-aminophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione
CID 6925520
1-[2-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione
CID 43251126
1-[2-(4-Amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione
CID 43303440
1-[2-(4-Amino-2-fluorophenyl)sulfanylacetyl]pyrrolidin-2-one
CID 43303526
3-[2-Amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione
CID 43638485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione (CID 79149005) is 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione is Cc1cc(SCCN2C(=O)CCC2=O)ccc1N.
What is the InChIKey of 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione?
The InChIKey is VHXYLYVUEINKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-8-10(2-3-11(9)14)18-7-6-15-12(16)4-5-13(15)17/h2-3,8H,4-7,14H2,1H3.
What are the key properties of 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione?
1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione has a molecular weight of 264.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 79149005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).