2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate

C12H21N3OS2 — CID 751799

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCCN2CCCC2=O)CC1
InChIInChI=1S/C12H21N3OS2/c1-13-5-7-15(8-6-13)12(17)18-10-9-14-4-2-3-11(14)16/h2-10H2,1H3
InChIKeyZKSNLCIEJJAFMB-UHFFFAOYSA-N
MW287.45 g/mol
LogP0.87
Rot. Bonds3

About 2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate

2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate (PubChem CID 751799) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate
PubChem CID751799
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCCN2CCCC2=O)CC1
InChIInChI=1S/C12H21N3OS2/c1-13-5-7-15(8-6-13)12(17)18-10-9-14-4-2-3-11(14)16/h2-10H2,1H3
InChIKeyZKSNLCIEJJAFMB-UHFFFAOYSA-N
XLogP0.87
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 50.87
H-Bond Donors ≤ 50
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-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate (CID 751799) is 2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCCN2CCCC2=O)CC1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate?
The InChIKey is ZKSNLCIEJJAFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-13-5-7-15(8-6-13)12(17)18-10-9-14-4-2-3-11(14)16/h2-10H2,1H3.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate?
2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate has a molecular weight of 287.45 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 751799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).