[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C19H28N2O3S2 — CID 7606096

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCCOc1ccc(CCNC(=O)CSC(=S)N2CCCC2)cc1OCC
InChIInChI=1S/C19H28N2O3S2/c1-3-23-16-8-7-15(13-17(16)24-4-2)9-10-20-18(22)14-26-19(25)21-11-5-6-12-21/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,20,22)
InChIKeyWXBUMTLUXBFSKA-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.26
Rot. Bonds9

About [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7606096) has the molecular formula C19H28N2O3S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7606096
Molecular FormulaC19H28N2O3S2
Molecular Weight396.58 g/mol
Exact Mass396.15
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCCOc1ccc(CCNC(=O)CSC(=S)N2CCCC2)cc1OCC
InChIInChI=1S/C19H28N2O3S2/c1-3-23-16-8-7-15(13-17(16)24-4-2)9-10-20-18(22)14-26-19(25)21-11-5-6-12-21/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,20,22)
InChIKeyWXBUMTLUXBFSKA-UHFFFAOYSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7606096) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CCOc1ccc(CCNC(=O)CSC(=S)N2CCCC2)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is WXBUMTLUXBFSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S2/c1-3-23-16-8-7-15(13-17(16)24-4-2)9-10-20-18(22)14-26-19(25)21-11-5-6-12-21/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,20,22).
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 396.58 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7606096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).