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

C15H12N2O2S — CID 86189271

IUPAC4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione
SMILESCSc1ccccc1N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C15H12N2O2S/c1-20-12-8-3-2-7-11(12)17-14(18)9-5-4-6-10(16)13(9)15(17)19/h2-8H,16H2,1H3
InChIKeyGMGFTYGVRBJZON-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.79
Rot. Bonds2

About 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione

4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione (PubChem CID 86189271) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione
PubChem CID86189271
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione
SMILESCSc1ccccc1N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C15H12N2O2S/c1-20-12-8-3-2-7-11(12)17-14(18)9-5-4-6-10(16)13(9)15(17)19/h2-8H,16H2,1H3
InChIKeyGMGFTYGVRBJZON-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

4-amino-2-(2,4,5-trifluorophenyl)isoindole-1,3-dione
CID 62816614
1-(2-methylsulfanylphenyl)pyrrole-2,5-dione
CID 708768
4-amino-2-(2,4-dimethylphenyl)isoindole-1,3-dione
CID 4219186
4-amino-2-(2,5-difluorophenyl)isoindole-1,3-dione
CID 28773083
2-(2-aminophenyl)isoindole-1,3-dione;hydrate
CID 45045681
4-amino-2-(2,6-diethylphenyl)isoindole-1,3-dione
CID 70493572
4-amino-2-(4-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787318
4-amino-2-(5-amino-2-hydroxyphenyl)isoindole-1,3-dione
CID 139787348
2-(2-ethylsulfanylphenyl)isoindole-1,3-dione
CID 168517377
4-amino-2-(4-iodophenyl)isoindole-1,3-dione
CID 28976688
4-amino-2-(3-amino-4-fluorophenyl)isoindole-1,3-dione
CID 139787302
4-amino-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 3092594

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione (CID 86189271) is 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione is CSc1ccccc1N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione?
The InChIKey is GMGFTYGVRBJZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-20-12-8-3-2-7-11(12)17-14(18)9-5-4-6-10(16)13(9)15(17)19/h2-8H,16H2,1H3.
What are the key properties of 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione?
4-amino-2-(2-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 4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 86189271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).