[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate

C17H25N3OS2 — CID 9456668

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate
SMILESCc1cc(C)c(NC(=O)CSC(=S)N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C17H25N3OS2/c1-12-9-13(2)16(14(3)10-12)18-15(21)11-23-17(22)20-7-5-19(4)6-8-20/h9-10H,5-8,11H2,1-4H3,(H,18,21)
InChIKeyATOLDERJSAVIAJ-UHFFFAOYSA-N
MW351.54 g/mol
LogP2.82
Rot. Bonds3

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 9456668) has the molecular formula C17H25N3OS2 and a molecular weight of 351.54 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID9456668
Molecular FormulaC17H25N3OS2
Molecular Weight351.54 g/mol
Exact Mass351.14
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate
SMILESCc1cc(C)c(NC(=O)CSC(=S)N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C17H25N3OS2/c1-12-9-13(2)16(14(3)10-12)18-15(21)11-23-17(22)20-7-5-19(4)6-8-20/h9-10H,5-8,11H2,1-4H3,(H,18,21)
InChIKeyATOLDERJSAVIAJ-UHFFFAOYSA-N
XLogP2.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 52.82
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-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
3-(4-methylpiperazin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 110858181
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate
CID 155807489
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] pyrrolidine-1-carbodithioate
CID 7705397
(4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate
CID 54064674
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperazine-1-carboxamide
CID 108988438
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 134064400
4-(4-methylpiperazine-1-carbonyl)-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide
CID 109147427
3-piperidin-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 683819

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate (CID 9456668) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate is Cc1cc(C)c(NC(=O)CSC(=S)N2CCN(C)CC2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is ATOLDERJSAVIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS2/c1-12-9-13(2)16(14(3)10-12)18-15(21)11-23-17(22)20-7-5-19(4)6-8-20/h9-10H,5-8,11H2,1-4H3,(H,18,21).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 351.54 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 9456668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).