2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione

C16H14N2O2S — CID 43302284

IUPAC2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1ccc(SCN2C(=O)c3ccccc3C2=O)c(N)c1
InChIInChI=1S/C16H14N2O2S/c1-10-6-7-14(13(17)8-10)21-9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9,17H2,1H3
InChIKeyGUMIXCBMWWVZIS-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.92
Rot. Bonds3

About 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione

2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 43302284) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID43302284
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1ccc(SCN2C(=O)c3ccccc3C2=O)c(N)c1
InChIInChI=1S/C16H14N2O2S/c1-10-6-7-14(13(17)8-10)21-9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9,17H2,1H3
InChIKeyGUMIXCBMWWVZIS-UHFFFAOYSA-N
XLogP2.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.92
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 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione (CID 43302284) is 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione is Cc1ccc(SCN2C(=O)c3ccccc3C2=O)c(N)c1.
What is the InChIKey of 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is GUMIXCBMWWVZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-6-7-14(13(17)8-10)21-9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9,17H2,1H3.
What are the key properties of 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione?
2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 298.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 43302284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).