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

C12H11F3N4S — CID 79876845

IUPAC2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCc1cc(C)n(-c2nc(C(F)(F)F)ccc2C(N)=S)n1
InChIInChI=1S/C12H11F3N4S/c1-6-5-7(2)19(18-6)11-8(10(16)20)3-4-9(17-11)12(13,14)15/h3-5H,1-2H3,(H2,16,20)
InChIKeyAARGAGFCDYZVCG-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.54
Rot. Bonds2

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

2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79876845) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79876845
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCc1cc(C)n(-c2nc(C(F)(F)F)ccc2C(N)=S)n1
InChIInChI=1S/C12H11F3N4S/c1-6-5-7(2)19(18-6)11-8(10(16)20)3-4-9(17-11)12(13,14)15/h3-5H,1-2H3,(H2,16,20)
InChIKeyAARGAGFCDYZVCG-UHFFFAOYSA-N
XLogP2.54
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
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-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79876845) is 2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is Cc1cc(C)n(-c2nc(C(F)(F)F)ccc2C(N)=S)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is AARGAGFCDYZVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c1-6-5-7(2)19(18-6)11-8(10(16)20)3-4-9(17-11)12(13,14)15/h3-5H,1-2H3,(H2,16,20).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 300.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79876845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).