[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate

C21H24N2O2S2 — CID 7915765

IUPAC[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](SC(=S)N1CCCC1)c1ccccc1
InChIInChI=1S/C21H24N2O2S2/c1-15-10-11-18(25-2)17(14-15)22-20(24)19(16-8-4-3-5-9-16)27-21(26)23-12-6-7-13-23/h3-5,8-11,14,19H,6-7,12-13H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyWUMURNIEPIKDPS-IBGZPJMESA-N
MW400.57 g/mol
LogP4.80
Rot. Bonds5

About [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate

[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate (PubChem CID 7915765) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
PubChem CID7915765
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](SC(=S)N1CCCC1)c1ccccc1
InChIInChI=1S/C21H24N2O2S2/c1-15-10-11-18(25-2)17(14-15)22-20(24)19(16-8-4-3-5-9-16)27-21(26)23-12-6-7-13-23/h3-5,8-11,14,19H,6-7,12-13H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyWUMURNIEPIKDPS-IBGZPJMESA-N
XLogP4.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 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-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 42972853
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16586321
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
N-(2-methoxy-5-methylphenyl)-2-(2-methylpiperidin-1-yl)-2-phenylacetamide
CID 3636513
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583953
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 9046235
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
(2R)-N-(2-methoxy-5-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2460572
(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 40804688

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate (CID 7915765) is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate is COc1ccc(C)cc1NC(=O)[C@@H](SC(=S)N1CCCC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate?
The InChIKey is WUMURNIEPIKDPS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-15-10-11-18(25-2)17(14-15)22-20(24)19(16-8-4-3-5-9-16)27-21(26)23-12-6-7-13-23/h3-5,8-11,14,19H,6-7,12-13H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate?
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate has a molecular weight of 400.57 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7915765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).