5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide

C6H6F3N3S — CID 130019206

IUPAC5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESCc1cc(C(F)(F)F)nn1C(N)=S
InChIInChI=1S/C6H6F3N3S/c1-3-2-4(6(7,8)9)11-12(3)5(10)13/h2H,1H3,(H2,10,13)
InChIKeyVINHCAXUDBOBOA-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.30
Rot. Bonds

About 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide

5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide (PubChem CID 130019206) has the molecular formula C6H6F3N3S and a molecular weight of 209.20 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide
PubChem CID130019206
Molecular FormulaC6H6F3N3S
Molecular Weight209.20 g/mol
Exact Mass209.02
IUPAC Name5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESCc1cc(C(F)(F)F)nn1C(N)=S
InChIInChI=1S/C6H6F3N3S/c1-3-2-4(6(7,8)9)11-12(3)5(10)13/h2H,1H3,(H2,10,13)
InChIKeyVINHCAXUDBOBOA-UHFFFAOYSA-N
XLogP1.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide?
The IUPAC name of 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide (CID 130019206) is 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide?
The canonical SMILES for 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide is Cc1cc(C(F)(F)F)nn1C(N)=S.
What is the InChIKey of 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide?
The InChIKey is VINHCAXUDBOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3S/c1-3-2-4(6(7,8)9)11-12(3)5(10)13/h2H,1H3,(H2,10,13).
What are the key properties of 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide?
5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide has a molecular weight of 209.20 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 130019206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).