[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C15H20N2O3S2 — CID 7606979

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(OC)c(NC(=O)CSC(=S)N2CCCC2)c1
InChIInChI=1S/C15H20N2O3S2/c1-19-11-5-6-13(20-2)12(9-11)16-14(18)10-22-15(21)17-7-3-4-8-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyAXYXLDAIUIJIGU-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.76
Rot. Bonds5

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7606979) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7606979
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(OC)c(NC(=O)CSC(=S)N2CCCC2)c1
InChIInChI=1S/C15H20N2O3S2/c1-19-11-5-6-13(20-2)12(9-11)16-14(18)10-22-15(21)17-7-3-4-8-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyAXYXLDAIUIJIGU-UHFFFAOYSA-N
XLogP2.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27667616
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
N-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901780
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9192374
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580904
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 8907113
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944436
N-(2,5-dimethoxyphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958853
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide
CID 7652740
N'-butan-2-yl-N-(2,5-dimethoxyphenyl)propanediamide
CID 108941866

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7606979) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is COc1ccc(OC)c(NC(=O)CSC(=S)N2CCCC2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is AXYXLDAIUIJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-19-11-5-6-13(20-2)12(9-11)16-14(18)10-22-15(21)17-7-3-4-8-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,18).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 340.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7606979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).