2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C11H9F3N4O2S — CID 79874127

IUPAC2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H9F3N4O2S/c12-11(13,14)6-2-1-5(9(15)21)10(16-6)18-3-7(19)17-8(20)4-18/h1-2H,3-4H2,(H2,15,21)(H,17,19,20)
InChIKeyRHQOGKBZKHNTSU-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.20
Rot. Bonds2

About 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79874127) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79874127
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H9F3N4O2S/c12-11(13,14)6-2-1-5(9(15)21)10(16-6)18-3-7(19)17-8(20)4-18/h1-2H,3-4H2,(H2,15,21)(H,17,19,20)
InChIKeyRHQOGKBZKHNTSU-UHFFFAOYSA-N
XLogP0.20
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79874127) is 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is RHQOGKBZKHNTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c12-11(13,14)6-2-1-5(9(15)21)10(16-6)18-3-7(19)17-8(20)4-18/h1-2H,3-4H2,(H2,15,21)(H,17,19,20).
What are the key properties of 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 318.28 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79874127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).