2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate

C11H17N3O2S2 — CID 71677696

IUPAC2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate
SMILESO=C1CNC(=O)C(CCSC(=S)N2CCCC2)N1
InChIInChI=1S/C11H17N3O2S2/c15-9-7-12-10(16)8(13-9)3-6-18-11(17)14-4-1-2-5-14/h8H,1-7H2,(H,12,16)(H,13,15)
InChIKeyXGHPXOMJZCDNCX-UHFFFAOYSA-N
MW287.41 g/mol
LogP0.10
Rot. Bonds3

About 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate

2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate (PubChem CID 71677696) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate
PubChem CID71677696
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate
SMILESO=C1CNC(=O)C(CCSC(=S)N2CCCC2)N1
InChIInChI=1S/C11H17N3O2S2/c15-9-7-12-10(16)8(13-9)3-6-18-11(17)14-4-1-2-5-14/h8H,1-7H2,(H,12,16)(H,13,15)
InChIKeyXGHPXOMJZCDNCX-UHFFFAOYSA-N
XLogP0.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate?
The IUPAC name of 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate (CID 71677696) is 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate is O=C1CNC(=O)C(CCSC(=S)N2CCCC2)N1.
What is the InChIKey of 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate?
The InChIKey is XGHPXOMJZCDNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c15-9-7-12-10(16)8(13-9)3-6-18-11(17)14-4-1-2-5-14/h8H,1-7H2,(H,12,16)(H,13,15).
What are the key properties of 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate?
2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate has a molecular weight of 287.41 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxopiperazin-2-yl)ethyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 71677696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).