N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide

C14H22N4O2S2 — CID 3088191

IUPACN,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide
SMILESO=C1CCCN1CCNC(=S)C(=S)NCCN1CCCC1=O
InChIInChI=1S/C14H22N4O2S2/c19-11-3-1-7-17(11)9-5-15-13(21)14(22)16-6-10-18-8-2-4-12(18)20/h1-10H2,(H,15,21)(H,16,22)
InChIKeyVOTHOATWEXBPNJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP0.07
Rot. Bonds6

About N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide

N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide (PubChem CID 3088191) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide.

Molecular Properties

Compound NameN,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide
PubChem CID3088191
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC NameN,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide
SMILESO=C1CCCN1CCNC(=S)C(=S)NCCN1CCCC1=O
InChIInChI=1S/C14H22N4O2S2/c19-11-3-1-7-17(11)9-5-15-13(21)14(22)16-6-10-18-8-2-4-12(18)20/h1-10H2,(H,15,21)(H,16,22)
InChIKeyVOTHOATWEXBPNJ-UHFFFAOYSA-N
XLogP0.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 50.07
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 N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide?
The IUPAC name of N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide (CID 3088191) is N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide.
What is the SMILES notation for N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide?
The canonical SMILES for N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide is O=C1CCCN1CCNC(=S)C(=S)NCCN1CCCC1=O.
What is the InChIKey of N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide?
The InChIKey is VOTHOATWEXBPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c19-11-3-1-7-17(11)9-5-15-13(21)14(22)16-6-10-18-8-2-4-12(18)20/h1-10H2,(H,15,21)(H,16,22).
What are the key properties of N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide?
N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide has a molecular weight of 342.49 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(2-oxopyrrolidin-1-yl)ethyl]ethanedithioamide is sourced from PubChem (CID 3088191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).