3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride

C12H14ClFN2O2S — CID 17369996

IUPAC3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCl.NCCSC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H13FN2O2S.ClH/c13-8-1-3-9(4-2-8)15-11(16)7-10(12(15)17)18-6-5-14;/h1-4,10H,5-7,14H2;1H
InChIKeyYKKNZWPEIQKCOU-UHFFFAOYSA-N
MW304.77 g/mol
LogP1.57
Rot. Bonds4

About 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride

3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride (PubChem CID 17369996) has the molecular formula C12H14ClFN2O2S and a molecular weight of 304.77 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride
PubChem CID17369996
Molecular FormulaC12H14ClFN2O2S
Molecular Weight304.77 g/mol
Exact Mass304.04
IUPAC Name3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCl.NCCSC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H13FN2O2S.ClH/c13-8-1-3-9(4-2-8)15-11(16)7-10(12(15)17)18-6-5-14;/h1-4,10H,5-7,14H2;1H
InChIKeyYKKNZWPEIQKCOU-UHFFFAOYSA-N
XLogP1.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride 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

1-(4-Fluorophenyl)-3-(4-thiomorpholinyl)-2,5-pyrrolidinedione
CID 2854685
N-[2-(tert-butylamino)-2-oxoethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
CID 3227527
3-(4-Fluorophenyl)-2,4-thiazolidinedione
CID 320955
1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diethylimidothiocarbamate
CID 2840626
3-[(2-Hydroxyethyl)thio]-1-phenyl-2,5-pyrrolidinedione
CID 2979343
N-(2-fluorophenyl)-2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 3441571
1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
CID 6493315
2,5-dioxo-1-phenylpyrrolidin-3-yl N,N'-diethylcarbamimidothioate
CID 2833588
[1-(4-Fluoro-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-acetic acid
CID 2877333
2-((2,5-Dioxo-1-phenylpyrrolidin-3-yl)sulfanyl)acetic acid
CID 2732735
2-[(2-amino-2-oxoethyl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2803273
3-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-phenylpropanamide
CID 648786

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride (CID 17369996) is 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride is Cl.NCCSC1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride?
The InChIKey is YKKNZWPEIQKCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S.ClH/c13-8-1-3-9(4-2-8)15-11(16)7-10(12(15)17)18-6-5-14;/h1-4,10H,5-7,14H2;1H.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride?
3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride has a molecular weight of 304.77 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 17369996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).