2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C12H10BrF3N4S — CID 79874137

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCc1nn(-c2nc(C(F)(F)F)ccc2C(N)=S)c(C)c1Br
InChIInChI=1S/C12H10BrF3N4S/c1-5-9(13)6(2)20(19-5)11-7(10(17)21)3-4-8(18-11)12(14,15)16/h3-4H,1-2H3,(H2,17,21)
InChIKeyLEAULKZNGDYMGE-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.30
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79874137) has the molecular formula C12H10BrF3N4S and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79874137
Molecular FormulaC12H10BrF3N4S
Molecular Weight379.21 g/mol
Exact Mass377.98
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCc1nn(-c2nc(C(F)(F)F)ccc2C(N)=S)c(C)c1Br
InChIInChI=1S/C12H10BrF3N4S/c1-5-9(13)6(2)20(19-5)11-7(10(17)21)3-4-8(18-11)12(14,15)16/h3-4H,1-2H3,(H2,17,21)
InChIKeyLEAULKZNGDYMGE-UHFFFAOYSA-N
XLogP3.30
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.30
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-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79874137) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is Cc1nn(-c2nc(C(F)(F)F)ccc2C(N)=S)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is LEAULKZNGDYMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4S/c1-5-9(13)6(2)20(19-5)11-7(10(17)21)3-4-8(18-11)12(14,15)16/h3-4H,1-2H3,(H2,17,21).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 379.21 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79874137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).