2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

C12H13F3N4OS — CID 106256366

IUPAC2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCN1CCC(Nc2nc(C(F)(F)F)ccc2C(N)=S)C1=O
InChIInChI=1S/C12H13F3N4OS/c1-19-5-4-7(11(19)20)17-10-6(9(16)21)2-3-8(18-10)12(13,14)15/h2-3,7H,4-5H2,1H3,(H2,16,21)(H,17,18)
InChIKeyQHICGJGXFJUZOQ-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.38
Rot. Bonds3

About 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 106256366) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID106256366
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCN1CCC(Nc2nc(C(F)(F)F)ccc2C(N)=S)C1=O
InChIInChI=1S/C12H13F3N4OS/c1-19-5-4-7(11(19)20)17-10-6(9(16)21)2-3-8(18-10)12(13,14)15/h2-3,7H,4-5H2,1H3,(H2,16,21)(H,17,18)
InChIKeyQHICGJGXFJUZOQ-UHFFFAOYSA-N
XLogP1.38
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.38
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-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 106256366) is 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is CN1CCC(Nc2nc(C(F)(F)F)ccc2C(N)=S)C1=O.
What is the InChIKey of 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is QHICGJGXFJUZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c1-19-5-4-7(11(19)20)17-10-6(9(16)21)2-3-8(18-10)12(13,14)15/h2-3,7H,4-5H2,1H3,(H2,16,21)(H,17,18).
What are the key properties of 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 318.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 106256366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).