(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

C15H18N2O3S2 — CID 8660171

IUPAC(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESO=C(COC(=O)CSC(=S)N1CCCC1)Nc1ccccc1
InChIInChI=1S/C15H18N2O3S2/c18-13(16-12-6-2-1-3-7-12)10-20-14(19)11-22-15(21)17-8-4-5-9-17/h1-3,6-7H,4-5,8-11H2,(H,16,18)
InChIKeyJRIVNDKCXXNSLN-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.28
Rot. Bonds5

About (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (PubChem CID 8660171) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
PubChem CID8660171
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESO=C(COC(=O)CSC(=S)N1CCCC1)Nc1ccccc1
InChIInChI=1S/C15H18N2O3S2/c18-13(16-12-6-2-1-3-7-12)10-20-14(19)11-22-15(21)17-8-4-5-9-17/h1-3,6-7H,4-5,8-11H2,(H,16,18)
InChIKeyJRIVNDKCXXNSLN-UHFFFAOYSA-N
XLogP2.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.28
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-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660635
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722124
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660248
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722135
[2-(naphthalen-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607162
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7915899
[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate
CID 9484025
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 27737938

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (CID 8660171) is (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is O=C(COC(=O)CSC(=S)N1CCCC1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The InChIKey is JRIVNDKCXXNSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c18-13(16-12-6-2-1-3-7-12)10-20-14(19)11-22-15(21)17-8-4-5-9-17/h1-3,6-7H,4-5,8-11H2,(H,16,18).
What are the key properties of (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate has a molecular weight of 338.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is sourced from PubChem (CID 8660171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).