bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate

C18H28N4O2S4 — CID 102442177

IUPACbis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate
SMILESCC(SC(=S)N1CCN(C(=S)SC(C)N2CCCC2=O)CC1)N1CCCC1=O
InChIInChI=1S/C18H28N4O2S4/c1-13(21-7-3-5-15(21)23)27-17(25)19-9-11-20(12-10-19)18(26)28-14(2)22-8-4-6-16(22)24/h13-14H,3-12H2,1-2H3
InChIKeyFTUSKKZGHPUXLK-UHFFFAOYSA-N
MW460.72 g/mol
LogP2.58
Rot. Bonds4

About bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate

bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate (PubChem CID 102442177) has the molecular formula C18H28N4O2S4 and a molecular weight of 460.72 g/mol. Its IUPAC name is bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate.

Molecular Properties

Compound Namebis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate
PubChem CID102442177
Molecular FormulaC18H28N4O2S4
Molecular Weight460.72 g/mol
Exact Mass460.11
IUPAC Namebis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate
SMILESCC(SC(=S)N1CCN(C(=S)SC(C)N2CCCC2=O)CC1)N1CCCC1=O
InChIInChI=1S/C18H28N4O2S4/c1-13(21-7-3-5-15(21)23)27-17(25)19-9-11-20(12-10-19)18(26)28-14(2)22-8-4-6-16(22)24/h13-14H,3-12H2,1-2H3
InChIKeyFTUSKKZGHPUXLK-UHFFFAOYSA-N
XLogP2.58
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.72
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate?
The IUPAC name of bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate (CID 102442177) is bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate.
What is the SMILES notation for bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate?
The canonical SMILES for bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate is CC(SC(=S)N1CCN(C(=S)SC(C)N2CCCC2=O)CC1)N1CCCC1=O.
What is the InChIKey of bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate?
The InChIKey is FTUSKKZGHPUXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S4/c1-13(21-7-3-5-15(21)23)27-17(25)19-9-11-20(12-10-19)18(26)28-14(2)22-8-4-6-16(22)24/h13-14H,3-12H2,1-2H3.
What are the key properties of bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate?
bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate has a molecular weight of 460.72 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-oxopyrrolidin-1-yl)ethyl] piperazine-1,4-dicarbodithioate is sourced from PubChem (CID 102442177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).