1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione

C13H13N3O2S — CID 87649806

IUPAC1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESNc1ccc2c(c1)C(=S)N(N1C(=O)CCCC1=O)C2
InChIInChI=1S/C13H13N3O2S/c14-9-5-4-8-7-15(13(19)10(8)6-9)16-11(17)2-1-3-12(16)18/h4-6H,1-3,7,14H2
InChIKeyDJGXKAGYCJJTFC-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.21
Rot. Bonds1

About 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione

1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 87649806) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID87649806
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESNc1ccc2c(c1)C(=S)N(N1C(=O)CCCC1=O)C2
InChIInChI=1S/C13H13N3O2S/c14-9-5-4-8-7-15(13(19)10(8)6-9)16-11(17)2-1-3-12(16)18/h4-6H,1-3,7,14H2
InChIKeyDJGXKAGYCJJTFC-UHFFFAOYSA-N
XLogP1.21
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.21
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione (CID 87649806) is 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione is Nc1ccc2c(c1)C(=S)N(N1C(=O)CCCC1=O)C2.
What is the InChIKey of 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is DJGXKAGYCJJTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-9-5-4-8-7-15(13(19)10(8)6-9)16-11(17)2-1-3-12(16)18/h4-6H,1-3,7,14H2.
What are the key properties of 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione?
1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 275.33 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-sulfanylidene-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 87649806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).