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

C17H24N2O2S2 — CID 4687120

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCCOc1ccccc1NC(=O)CSC(=S)N1CCC(C)CC1
InChIInChI=1S/C17H24N2O2S2/c1-3-21-15-7-5-4-6-14(15)18-16(20)12-23-17(22)19-10-8-13(2)9-11-19/h4-7,13H,3,8-12H2,1-2H3,(H,18,20)
InChIKeyMMRAAXPAFOSFSB-UHFFFAOYSA-N
MW352.53 g/mol
LogP3.77
Rot. Bonds5

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

[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 4687120) has the molecular formula C17H24N2O2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID4687120
Molecular FormulaC17H24N2O2S2
Molecular Weight352.53 g/mol
Exact Mass352.13
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCCOc1ccccc1NC(=O)CSC(=S)N1CCC(C)CC1
InChIInChI=1S/C17H24N2O2S2/c1-3-21-15-7-5-4-6-14(15)18-16(20)12-23-17(22)19-10-8-13(2)9-11-19/h4-7,13H,3,8-12H2,1-2H3,(H,18,20)
InChIKeyMMRAAXPAFOSFSB-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.77
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-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27667616
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate
CID 5114026
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9192374
[2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate
CID 87048439
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
N-(2-ethoxyphenyl)-2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetamide
CID 78457461
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
N-(2-ethoxyphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 90584758
N-(2-ethoxyphenyl)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109299069

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 4687120) is [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is CCOc1ccccc1NC(=O)CSC(=S)N1CCC(C)CC1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is MMRAAXPAFOSFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S2/c1-3-21-15-7-5-4-6-14(15)18-16(20)12-23-17(22)19-10-8-13(2)9-11-19/h4-7,13H,3,8-12H2,1-2H3,(H,18,20).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 352.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 4687120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).