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

C19H20N2OS3 — CID 7607354

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H20N2OS3/c22-18(14-24-19(23)21-12-6-7-13-21)20-16-10-4-5-11-17(16)25-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,20,22)
InChIKeyCWODARCRSJLZBD-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.89
Rot. Bonds5

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

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate (PubChem CID 7607354) has the molecular formula C19H20N2OS3 and a molecular weight of 388.58 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate
PubChem CID7607354
Molecular FormulaC19H20N2OS3
Molecular Weight388.58 g/mol
Exact Mass388.07
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H20N2OS3/c22-18(14-24-19(23)21-12-6-7-13-21)20-16-10-4-5-11-17(16)25-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,20,22)
InChIKeyCWODARCRSJLZBD-UHFFFAOYSA-N
XLogP4.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539488
N-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylacetamide
CID 4879989
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate
CID 7841574
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
N-(2-phenylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbutanamide
CID 112845023
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 30688622
N-(2-phenylsulfanylphenyl)-2-(propylamino)acetamide
CID 60648203
[2-(naphthalen-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607162
[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607052
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2402500
1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]piperidine-2-carboxamide
CID 17417342

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate (CID 7607354) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is CWODARCRSJLZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS3/c22-18(14-24-19(23)21-12-6-7-13-21)20-16-10-4-5-11-17(16)25-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,20,22).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 388.58 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7607354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).