[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate

C20H22N2OS3 — CID 8539488

IUPAC[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@H](SC(=S)N1CCCC1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H22N2OS3/c1-15(25-20(24)22-13-7-8-14-22)19(23)21-17-11-5-6-12-18(17)26-16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyBLECMJWYOQEIBW-HNNXBMFYSA-N
MW402.61 g/mol
LogP5.28
Rot. Bonds5

About [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate

[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 8539488) has the molecular formula C20H22N2OS3 and a molecular weight of 402.61 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID8539488
Molecular FormulaC20H22N2OS3
Molecular Weight402.61 g/mol
Exact Mass402.09
IUPAC Name[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@H](SC(=S)N1CCCC1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H22N2OS3/c1-15(25-20(24)22-13-7-8-14-22)19(23)21-17-11-5-6-12-18(17)26-16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyBLECMJWYOQEIBW-HNNXBMFYSA-N
XLogP5.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate
CID 7607354
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7606742
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 9494444
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 30632840
(2S)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 30632833
[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 51235045
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583965
(2S)-2-amino-3-methyl-N-(2-phenylsulfanylphenyl)butanamide
CID 61254196
N-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylacetamide
CID 4879989
2,2-dichloro-N-(2-phenylsulfanylphenyl)acetamide
CID 4053686

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate (CID 8539488) is [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate is C[C@H](SC(=S)N1CCCC1)C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is BLECMJWYOQEIBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2OS3/c1-15(25-20(24)22-13-7-8-14-22)19(23)21-17-11-5-6-12-18(17)26-16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 402.61 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8539488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).