3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione

C18H18N2O2S — CID 53269691

IUPAC3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)CC(Sc3ccc(N)cc3)C2=O)c1
InChIInChI=1S/C18H18N2O2S/c1-11-7-12(2)9-14(8-11)20-17(21)10-16(18(20)22)23-15-5-3-13(19)4-6-15/h3-9,16H,10,19H2,1-2H3
InChIKeyULCGHIGZQWPXQP-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.31
Rot. Bonds3

About 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione

3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 53269691) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID53269691
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)CC(Sc3ccc(N)cc3)C2=O)c1
InChIInChI=1S/C18H18N2O2S/c1-11-7-12(2)9-14(8-11)20-17(21)10-16(18(20)22)23-15-5-3-13(19)4-6-15/h3-9,16H,10,19H2,1-2H3
InChIKeyULCGHIGZQWPXQP-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-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione (CID 53269691) is 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione is Cc1cc(C)cc(N2C(=O)CC(Sc3ccc(N)cc3)C2=O)c1.
What is the InChIKey of 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is ULCGHIGZQWPXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-7-12(2)9-14(8-11)20-17(21)10-16(18(20)22)23-15-5-3-13(19)4-6-15/h3-9,16H,10,19H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione?
3-(4-aminophenyl)sulfanyl-1-(3,5-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-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 53269691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).