5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione

C15H18N2O2S — CID 79956395

IUPAC5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione
SMILESCC1(C)CSCC(Nc2ccc3c(c2)C(=O)NC3=O)C1
InChIInChI=1S/C15H18N2O2S/c1-15(2)6-10(7-20-8-15)16-9-3-4-11-12(5-9)14(19)17-13(11)18/h3-5,10,16H,6-8H2,1-2H3,(H,17,18,19)
InChIKeySSWZHZIEUJYDSL-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.51
Rot. Bonds2

About 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione

5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione (PubChem CID 79956395) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione
PubChem CID79956395
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione
SMILESCC1(C)CSCC(Nc2ccc3c(c2)C(=O)NC3=O)C1
InChIInChI=1S/C15H18N2O2S/c1-15(2)6-10(7-20-8-15)16-9-3-4-11-12(5-9)14(19)17-13(11)18/h3-5,10,16H,6-8H2,1-2H3,(H,17,18,19)
InChIKeySSWZHZIEUJYDSL-UHFFFAOYSA-N
XLogP2.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione?
The IUPAC name of 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione (CID 79956395) is 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione?
The canonical SMILES for 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione is CC1(C)CSCC(Nc2ccc3c(c2)C(=O)NC3=O)C1.
What is the InChIKey of 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione?
The InChIKey is SSWZHZIEUJYDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-15(2)6-10(7-20-8-15)16-9-3-4-11-12(5-9)14(19)17-13(11)18/h3-5,10,16H,6-8H2,1-2H3,(H,17,18,19).
What are the key properties of 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione?
5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione has a molecular weight of 290.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione is sourced from PubChem (CID 79956395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).