[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

C16H22N2O2S2 — CID 27666413

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCOc1ccccc1NC(=O)CSC(=S)N1CCC(C)CC1
InChIInChI=1S/C16H22N2O2S2/c1-12-7-9-18(10-8-12)16(21)22-11-15(19)17-13-5-3-4-6-14(13)20-2/h3-6,12H,7-11H2,1-2H3,(H,17,19)
InChIKeyAXOZOLSBBBPDTL-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.38
Rot. Bonds4

About [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 27666413) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID27666413
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCOc1ccccc1NC(=O)CSC(=S)N1CCC(C)CC1
InChIInChI=1S/C16H22N2O2S2/c1-12-7-9-18(10-8-12)16(21)22-11-15(19)17-13-5-3-4-6-14(13)20-2/h3-6,12H,7-11H2,1-2H3,(H,17,19)
InChIKeyAXOZOLSBBBPDTL-UHFFFAOYSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.38
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-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4687120
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27667616
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9192374
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate
CID 5114026
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722137
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580905
N-(2-methoxyphenyl)-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146305
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 27666413) is [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is COc1ccccc1NC(=O)CSC(=S)N1CCC(C)CC1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is AXOZOLSBBBPDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-12-7-9-18(10-8-12)16(21)22-11-15(19)17-13-5-3-4-6-14(13)20-2/h3-6,12H,7-11H2,1-2H3,(H,17,19).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 338.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 27666413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).