[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C16H20ClN3O2S2 — CID 7606885

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C16H20ClN3O2S2/c1-19(10-14(21)18-13-7-3-2-6-12(13)17)15(22)11-24-16(23)20-8-4-5-9-20/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)
InChIKeyKYGNCZVQBRVSKB-UHFFFAOYSA-N
MW385.94 g/mol
LogP2.85
Rot. Bonds5

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7606885) has the molecular formula C16H20ClN3O2S2 and a molecular weight of 385.94 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7606885
Molecular FormulaC16H20ClN3O2S2
Molecular Weight385.94 g/mol
Exact Mass385.07
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C16H20ClN3O2S2/c1-19(10-14(21)18-13-7-3-2-6-12(13)17)15(22)11-24-16(23)20-8-4-5-9-20/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)
InChIKeyKYGNCZVQBRVSKB-UHFFFAOYSA-N
XLogP2.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroanilino)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 37471792
N-(2-chlorophenyl)-2-[methyl-[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]acetamide
CID 7799529
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(2-piperidin-1-ylanilino)acetamide
CID 26539561
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 24981867
[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580905
N-(2-chlorophenyl)-2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]acetamide
CID 9409895
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717375
2-[[2-(4-acetamidophenyl)sulfanylacetyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 2482106
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 17486565
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
CID 4787114
2-anilino-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 37229214

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7606885) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CN(CC(=O)Nc1ccccc1Cl)C(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is KYGNCZVQBRVSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S2/c1-19(10-14(21)18-13-7-3-2-6-12(13)17)15(22)11-24-16(23)20-8-4-5-9-20/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 385.94 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7606885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).