3-(trifluoromethyl)pyrazole-1-carbothioamide

C5H4F3N3S — CID 142767908

IUPAC3-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3S/c6-5(7,8)3-1-2-11(10-3)4(9)12/h1-2H,(H2,9,12)
InChIKeyNVQYDTLUOVEIFF-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.99
Rot. Bonds

About 3-(trifluoromethyl)pyrazole-1-carbothioamide

3-(trifluoromethyl)pyrazole-1-carbothioamide (PubChem CID 142767908) has the molecular formula C5H4F3N3S and a molecular weight of 195.17 g/mol. Its IUPAC name is 3-(trifluoromethyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-(trifluoromethyl)pyrazole-1-carbothioamide
PubChem CID142767908
Molecular FormulaC5H4F3N3S
Molecular Weight195.17 g/mol
Exact Mass195.01
IUPAC Name3-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3S/c6-5(7,8)3-1-2-11(10-3)4(9)12/h1-2H,(H2,9,12)
InChIKeyNVQYDTLUOVEIFF-UHFFFAOYSA-N
XLogP0.99
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.99
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 3-(trifluoromethyl)pyrazole-1-carbothioamide?
The IUPAC name of 3-(trifluoromethyl)pyrazole-1-carbothioamide (CID 142767908) is 3-(trifluoromethyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 3-(trifluoromethyl)pyrazole-1-carbothioamide?
The canonical SMILES for 3-(trifluoromethyl)pyrazole-1-carbothioamide is NC(=S)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-(trifluoromethyl)pyrazole-1-carbothioamide?
The InChIKey is NVQYDTLUOVEIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3S/c6-5(7,8)3-1-2-11(10-3)4(9)12/h1-2H,(H2,9,12).
What are the key properties of 3-(trifluoromethyl)pyrazole-1-carbothioamide?
3-(trifluoromethyl)pyrazole-1-carbothioamide has a molecular weight of 195.17 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 142767908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).