[2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate

C16H20F3N3O2S2 — CID 87048439

IUPAC[2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate
SMILESCCN1CCN(C(=S)SCC(=O)Nc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C16H20F3N3O2S2/c1-2-21-7-9-22(10-8-21)15(25)26-11-14(23)20-12-5-3-4-6-13(12)24-16(17,18)19/h3-6H,2,7-11H2,1H3,(H,20,23)
InChIKeyWJMQAAAKOWUJCN-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.18
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate

[2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate (PubChem CID 87048439) has the molecular formula C16H20F3N3O2S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate
PubChem CID87048439
Molecular FormulaC16H20F3N3O2S2
Molecular Weight407.48 g/mol
Exact Mass407.09
IUPAC Name[2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate
SMILESCCN1CCN(C(=S)SCC(=O)Nc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C16H20F3N3O2S2/c1-2-21-7-9-22(10-8-21)15(25)26-11-14(23)20-12-5-3-4-6-13(12)24-16(17,18)19/h3-6H,2,7-11H2,1H3,(H,20,23)
InChIKeyWJMQAAAKOWUJCN-UHFFFAOYSA-N
XLogP3.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate (CID 87048439) is [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate is CCN1CCN(C(=S)SCC(=O)Nc2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate?
The InChIKey is WJMQAAAKOWUJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2S2/c1-2-21-7-9-22(10-8-21)15(25)26-11-14(23)20-12-5-3-4-6-13(12)24-16(17,18)19/h3-6H,2,7-11H2,1H3,(H,20,23).
What are the key properties of [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate?
[2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate has a molecular weight of 407.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate is sourced from PubChem (CID 87048439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).