[2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate

C15H20N2OS2 — CID 7607298

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NCCc1ccccc1
InChIInChI=1S/C15H20N2OS2/c18-14(12-20-15(19)17-10-4-5-11-17)16-9-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,16,18)
InChIKeyNSZPRMOGTXQDSC-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.46
Rot. Bonds5

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

[2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate (PubChem CID 7607298) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate
PubChem CID7607298
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)NCCc1ccccc1
InChIInChI=1S/C15H20N2OS2/c18-14(12-20-15(19)17-10-4-5-11-17)16-9-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,16,18)
InChIKeyNSZPRMOGTXQDSC-UHFFFAOYSA-N
XLogP2.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate (CID 7607298) is [2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is NSZPRMOGTXQDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c18-14(12-20-15(19)17-10-4-5-11-17)16-9-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,16,18).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate?
[2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 308.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7607298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).