[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

C15H18Cl2N2OS2 — CID 5162545

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H18Cl2N2OS2/c1-10-4-6-19(7-5-10)15(21)22-9-14(20)18-11-2-3-12(16)13(17)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,18,20)
InChIKeyPSADUJSZNFFIGV-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.68
Rot. Bonds3

About [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 5162545) has the molecular formula C15H18Cl2N2OS2 and a molecular weight of 377.36 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID5162545
Molecular FormulaC15H18Cl2N2OS2
Molecular Weight377.36 g/mol
Exact Mass376.02
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H18Cl2N2OS2/c1-10-4-6-19(7-5-10)15(21)22-9-14(20)18-11-2-3-12(16)13(17)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,18,20)
InChIKeyPSADUJSZNFFIGV-UHFFFAOYSA-N
XLogP4.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.68
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-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate
CID 9032922
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9423310
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722135
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
[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-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722124
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722126

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 5162545) is [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is CC1CCN(C(=S)SCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is PSADUJSZNFFIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2OS2/c1-10-4-6-19(7-5-10)15(21)22-9-14(20)18-11-2-3-12(16)13(17)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,18,20).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 377.36 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 5162545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).