5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione

C15H12N2O2S — CID 28773049

IUPAC5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione
SMILESCSc1cccc(N2C(=O)c3ccc(N)cc3C2=O)c1
InChIInChI=1S/C15H12N2O2S/c1-20-11-4-2-3-10(8-11)17-14(18)12-6-5-9(16)7-13(12)15(17)19/h2-8H,16H2,1H3
InChIKeyWIRUALOCJQOTIF-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.79
Rot. Bonds2

About 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione

5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione (PubChem CID 28773049) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione
PubChem CID28773049
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione
SMILESCSc1cccc(N2C(=O)c3ccc(N)cc3C2=O)c1
InChIInChI=1S/C15H12N2O2S/c1-20-11-4-2-3-10(8-11)17-14(18)12-6-5-9(16)7-13(12)15(17)19/h2-8H,16H2,1H3
InChIKeyWIRUALOCJQOTIF-UHFFFAOYSA-N
XLogP2.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.79
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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Related Compounds

5-amino-2-(4-fluorophenyl)isoindole-1,3-dione
CID 28773111
2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
CID 91745874
5-amino-2-(3-fluoro-5-methylphenyl)isoindole-1,3-dione
CID 79049356
5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione
CID 171043367
5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione
CID 86258282
5-amino-2-(2,6-dibromophenyl)isoindole-1,3-dione
CID 107600970
5-amino-2-(2-fluorophenyl)isoindole-1,3-dione
CID 28773180
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione
CID 168516523
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
3-(3-methylsulfanylphenyl)imidazolidine-2,4-dione
CID 11435994
5-(3-aminophenoxy)-2-(3-chlorophenyl)isoindole-1,3-dione
CID 2230936
5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione
CID 112598849

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione (CID 28773049) is 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione is CSc1cccc(N2C(=O)c3ccc(N)cc3C2=O)c1.
What is the InChIKey of 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione?
The InChIKey is WIRUALOCJQOTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-20-11-4-2-3-10(8-11)17-14(18)12-6-5-9(16)7-13(12)15(17)19/h2-8H,16H2,1H3.
What are the key properties of 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione?
5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione has a molecular weight of 284.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methylsulfanylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 28773049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).