[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate

C13H16F3N3OS3 — CID 9458468

IUPAC[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2ccc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H16F3N3OS3/c1-18-4-6-19(7-5-18)12(21)22-8-10(20)17-11-3-2-9(23-11)13(14,15)16/h2-3H,4-8H2,1H3,(H,17,20)
InChIKeyXLDSONVIBDBQGM-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.97
Rot. Bonds3

About [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate

[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 9458468) has the molecular formula C13H16F3N3OS3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID9458468
Molecular FormulaC13H16F3N3OS3
Molecular Weight383.49 g/mol
Exact Mass383.04
IUPAC Name[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2ccc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H16F3N3OS3/c1-18-4-6-19(7-5-18)12(21)22-8-10(20)17-11-3-2-9(23-11)13(14,15)16/h2-3H,4-8H2,1H3,(H,17,20)
InChIKeyXLDSONVIBDBQGM-UHFFFAOYSA-N
XLogP2.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-difluorophenyl)-2-sulfanylidene-2-(thiophen-2-ylmethylamino)acetamide
CID 2824814
4-[2-(methylamino)-2-oxoethyl]-N-(5-methylthiophen-2-yl)piperazine-1-carboxamide
CID 71862272
N-[5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]thiophen-2-yl]acetamide
CID 19372980
2,2,2-trifluoro-N-(6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)acetamide
CID 91333687
1-[5-(Trifluoromethyl)thiophen-2-yl]piperazine
CID 145646271
N-(2,6-dioxopiperidin-3-yl)-N-[5-(trifluoromethyl)thiophen-2-yl]acetamide
CID 172831605
4-(2-Fluoroprop-2-enoyl)-1-(5-methylthiophen-2-yl)piperazin-2-one
CID 176112066
4-(2-Fluoroacetyl)-1-(5-methylthiophen-2-yl)piperazin-2-one
CID 176557473
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8717897
N-[4-(difluoromethylsulfanyl)phenyl]-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8717898
[2-(3,4-Difluoroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718033
N-(3,4-difluorophenyl)-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8718034

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate (CID 9458468) is [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCC(=O)Nc2ccc(C(F)(F)F)s2)CC1.
What is the InChIKey of [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is XLDSONVIBDBQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS3/c1-18-4-6-19(7-5-18)12(21)22-8-10(20)17-11-3-2-9(23-11)13(14,15)16/h2-3H,4-8H2,1H3,(H,17,20).
What are the key properties of [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate?
[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 383.49 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 9458468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).