[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

C17H24N2O3S2 — CID 27667616

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCOc1ccc(OC)c(NC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C17H24N2O3S2/c1-12-6-8-19(9-7-12)17(23)24-11-16(20)18-14-10-13(21-2)4-5-15(14)22-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,20)
InChIKeyUABPRNZBJIKXCX-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.39
Rot. Bonds5

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 27667616) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID27667616
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCOc1ccc(OC)c(NC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C17H24N2O3S2/c1-12-6-8-19(9-7-12)17(23)24-11-16(20)18-14-10-13(21-2)4-5-15(14)22-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,20)
InChIKeyUABPRNZBJIKXCX-UHFFFAOYSA-N
XLogP3.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.39
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-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
[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
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4687120
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959535
N-cyclopropyl-N'-(2,5-dimethoxyphenyl)propanediamide
CID 108941097
N-(2,5-dimethoxyphenyl)-2-[5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-1-pyridinyl]acetamide
CID 27603314
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 8907113

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 27667616) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is COc1ccc(OC)c(NC(=O)CSC(=S)N2CCC(C)CC2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is UABPRNZBJIKXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-12-6-8-19(9-7-12)17(23)24-11-16(20)18-14-10-13(21-2)4-5-15(14)22-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,20).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 368.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 27667616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).