2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide

C12H15N3O2S — CID 112751730

IUPAC2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1cc2c(cc1N)C(=O)NC2
InChIInChI=1S/C12H15N3O2S/c1-15(2)11(16)6-18-10-3-7-5-14-12(17)8(7)4-9(10)13/h3-4H,5-6,13H2,1-2H3,(H,14,17)
InChIKeyCMSWPGIOKIRYNF-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.69
Rot. Bonds3

About 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide

2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide (PubChem CID 112751730) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide
PubChem CID112751730
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1cc2c(cc1N)C(=O)NC2
InChIInChI=1S/C12H15N3O2S/c1-15(2)11(16)6-18-10-3-7-5-14-12(17)8(7)4-9(10)13/h3-4H,5-6,13H2,1-2H3,(H,14,17)
InChIKeyCMSWPGIOKIRYNF-UHFFFAOYSA-N
XLogP0.69
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide (CID 112751730) is 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1cc2c(cc1N)C(=O)NC2.
What is the InChIKey of 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide?
The InChIKey is CMSWPGIOKIRYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-15(2)11(16)6-18-10-3-7-5-14-12(17)8(7)4-9(10)13/h3-4H,5-6,13H2,1-2H3,(H,14,17).
What are the key properties of 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide?
2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide has a molecular weight of 265.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 112751730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).