3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione

C13H15BrN2O2S — CID 82840847

IUPAC3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Sc2ccc(N)cc2Br)C1=O
InChIInChI=1S/C13H15BrN2O2S/c1-2-5-16-12(17)7-11(13(16)18)19-10-4-3-8(15)6-9(10)14/h3-4,6,11H,2,5,7,15H2,1H3
InChIKeyCFJAEGULGCLERL-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.66
Rot. Bonds4

About 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione

3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione (PubChem CID 82840847) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione
PubChem CID82840847
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Sc2ccc(N)cc2Br)C1=O
InChIInChI=1S/C13H15BrN2O2S/c1-2-5-16-12(17)7-11(13(16)18)19-10-4-3-8(15)6-9(10)14/h3-4,6,11H,2,5,7,15H2,1H3
InChIKeyCFJAEGULGCLERL-UHFFFAOYSA-N
XLogP2.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.66
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 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-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-amino-4-fluorophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione
CID 43638600
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-propylpyrrolidine-2,5-dione
CID 61296236
3-(4-amino-2-fluorophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 43638591
3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione
CID 43638585
3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one
CID 82841282
3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 115979920
4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
CID 115381819
methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione
CID 158664345
1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione
CID 71426691
4-(4-aminophenyl)-2,6-dioxo-1-propylpiperidine-3-carboxylic acid
CID 70242901
3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione
CID 10087145
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione (CID 82840847) is 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(Sc2ccc(N)cc2Br)C1=O.
What is the InChIKey of 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione?
The InChIKey is CFJAEGULGCLERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-2-5-16-12(17)7-11(13(16)18)19-10-4-3-8(15)6-9(10)14/h3-4,6,11H,2,5,7,15H2,1H3.
What are the key properties of 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione?
3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione has a molecular weight of 343.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 82840847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).