[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate

C20H21N3O4S2 — CID 44588398

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate
SMILESO=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)N1CCCCC1
InChIInChI=1S/C20H21N3O4S2/c24-16-9-8-15(23-17(25)13-6-2-3-7-14(13)18(23)26)19(27)22(16)12-29-20(28)21-10-4-1-5-11-21/h2-3,6-7,15H,1,4-5,8-12H2
InChIKeyGAONTFIHHDQVLS-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.26
Rot. Bonds3

About [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate

[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate (PubChem CID 44588398) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate
PubChem CID44588398
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate
SMILESO=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)N1CCCCC1
InChIInChI=1S/C20H21N3O4S2/c24-16-9-8-15(23-17(25)13-6-2-3-7-14(13)18(23)26)19(27)22(16)12-29-20(28)21-10-4-1-5-11-21/h2-3,6-7,15H,1,4-5,8-12H2
InChIKeyGAONTFIHHDQVLS-UHFFFAOYSA-N
XLogP2.26
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate (CID 44588398) is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate is O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)N1CCCCC1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate?
The InChIKey is GAONTFIHHDQVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c24-16-9-8-15(23-17(25)13-6-2-3-7-14(13)18(23)26)19(27)22(16)12-29-20(28)21-10-4-1-5-11-21/h2-3,6-7,15H,1,4-5,8-12H2.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate?
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate has a molecular weight of 431.54 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate is sourced from PubChem (CID 44588398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).