[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C15H19N3O2S2 — CID 7607505

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(=O)Nc1ccc(NC(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C15H19N3O2S2/c1-11(19)16-12-4-6-13(7-5-12)17-14(20)10-22-15(21)18-8-2-3-9-18/h4-7H,2-3,8-10H2,1H3,(H,16,19)(H,17,20)
InChIKeySAMOXKKWXRAGQK-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.70
Rot. Bonds4

About [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7607505) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7607505
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(=O)Nc1ccc(NC(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C15H19N3O2S2/c1-11(19)16-12-4-6-13(7-5-12)17-14(20)10-22-15(21)18-8-2-3-9-18/h4-7H,2-3,8-10H2,1H3,(H,16,19)(H,17,20)
InChIKeySAMOXKKWXRAGQK-UHFFFAOYSA-N
XLogP2.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607162
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate
CID 9032922
[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate
CID 9484025
N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide
CID 108952717
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7915899
(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660171
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607052
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
CID 60608362

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7607505) is [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is CC(=O)Nc1ccc(NC(=O)CSC(=S)N2CCCC2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is SAMOXKKWXRAGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-11(19)16-12-4-6-13(7-5-12)17-14(20)10-22-15(21)18-8-2-3-9-18/h4-7H,2-3,8-10H2,1H3,(H,16,19)(H,17,20).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 337.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7607505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).