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

C17H24N2OS2 — CID 4665305

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCc1ccc(C)c(NC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C17H24N2OS2/c1-12-6-8-19(9-7-12)17(21)22-11-16(20)18-15-10-13(2)4-5-14(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,20)
InChIKeyGRKYNDXDMBMFRE-UHFFFAOYSA-N
MW336.53 g/mol
LogP3.99
Rot. Bonds3

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

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 4665305) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID4665305
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCc1ccc(C)c(NC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C17H24N2OS2/c1-12-6-8-19(9-7-12)17(21)22-11-16(20)18-15-10-13(2)4-5-14(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,20)
InChIKeyGRKYNDXDMBMFRE-UHFFFAOYSA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55423853
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 39922899
[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate
CID 5114026
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
CID 9319064
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722126
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27667616
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4687120
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9192374

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 4665305) is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is Cc1ccc(C)c(NC(=O)CSC(=S)N2CCC(C)CC2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is GRKYNDXDMBMFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-12-6-8-19(9-7-12)17(21)22-11-16(20)18-15-10-13(2)4-5-14(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,20).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 336.53 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 4665305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).