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

C13H17F3N3OS3+ — CID 9458467

IUPAC[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(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)/p+1
InChIKeyXLDSONVIBDBQGM-UHFFFAOYSA-O
MW384.49 g/mol
LogP1.55
Rot. Bonds3

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

[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate (PubChem CID 9458467) has the molecular formula C13H17F3N3OS3+ and a molecular weight of 384.49 g/mol. Its IUPAC name is [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate
PubChem CID9458467
Molecular FormulaC13H17F3N3OS3+
Molecular Weight384.49 g/mol
Exact Mass384.05
IUPAC Name[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(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)/p+1
InChIKeyXLDSONVIBDBQGM-UHFFFAOYSA-O
XLogP1.55
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The IUPAC name of [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate (CID 9458467) is [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate is C[NH+]1CCN(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-methylpiperazin-4-ium-1-carbodithioate?
The InChIKey is XLDSONVIBDBQGM-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
[2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate has a molecular weight of 384.49 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[5-(trifluoromethyl)thiophen-2-yl]amino]ethyl] 4-methylpiperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 9458467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).