3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione

C18H18N2O2S — CID 18894148

IUPAC3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(C)c1N1C(=O)CC(Sc2cccc(N)c2)C1=O
InChIInChI=1S/C18H18N2O2S/c1-11-5-3-6-12(2)17(11)20-16(21)10-15(18(20)22)23-14-8-4-7-13(19)9-14/h3-9,15H,10,19H2,1-2H3
InChIKeyRAPHXSLLWVCGRS-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.31
Rot. Bonds3

About 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione

3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 18894148) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID18894148
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(C)c1N1C(=O)CC(Sc2cccc(N)c2)C1=O
InChIInChI=1S/C18H18N2O2S/c1-11-5-3-6-12(2)17(11)20-16(21)10-15(18(20)22)23-14-8-4-7-13(19)9-14/h3-9,15H,10,19H2,1-2H3
InChIKeyRAPHXSLLWVCGRS-UHFFFAOYSA-N
XLogP3.31
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione (CID 18894148) is 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione is Cc1cccc(C)c1N1C(=O)CC(Sc2cccc(N)c2)C1=O.
What is the InChIKey of 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is RAPHXSLLWVCGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-5-3-6-12(2)17(11)20-16(21)10-15(18(20)22)23-14-8-4-7-13(19)9-14/h3-9,15H,10,19H2,1-2H3.
What are the key properties of 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione?
3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 326.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 18894148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).