[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate

C13H18N2OS3 — CID 78510806

IUPAC[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate
SMILESCC(NC(=O)CSC(=S)N1CCCC1)c1cccs1
InChIInChI=1S/C13H18N2OS3/c1-10(11-5-4-8-18-11)14-12(16)9-19-13(17)15-6-2-3-7-15/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,14,16)
InChIKeyGYPHXHKGWKZVTK-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.04
Rot. Bonds4

About [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate

[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate (PubChem CID 78510806) has the molecular formula C13H18N2OS3 and a molecular weight of 314.50 g/mol. Its IUPAC name is [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate
PubChem CID78510806
Molecular FormulaC13H18N2OS3
Molecular Weight314.50 g/mol
Exact Mass314.06
IUPAC Name[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate
SMILESCC(NC(=O)CSC(=S)N1CCCC1)c1cccs1
InChIInChI=1S/C13H18N2OS3/c1-10(11-5-4-8-18-11)14-12(16)9-19-13(17)15-6-2-3-7-15/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,14,16)
InChIKeyGYPHXHKGWKZVTK-UHFFFAOYSA-N
XLogP3.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate (CID 78510806) is [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate is CC(NC(=O)CSC(=S)N1CCCC1)c1cccs1.
What is the InChIKey of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is GYPHXHKGWKZVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS3/c1-10(11-5-4-8-18-11)14-12(16)9-19-13(17)15-6-2-3-7-15/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,14,16).
What are the key properties of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate?
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 314.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78510806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).