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

C11H8F3N3S — CID 139219002

IUPAC5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C11H8F3N3S/c12-11(13,14)9-6-8(17(16-9)10(15)18)7-4-2-1-3-5-7/h1-6H,(H2,15,18)
InChIKeyACVPVGQQPDNMID-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.66
Rot. Bonds1

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

5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide (PubChem CID 139219002) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is 5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide
PubChem CID139219002
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C11H8F3N3S/c12-11(13,14)9-6-8(17(16-9)10(15)18)7-4-2-1-3-5-7/h1-6H,(H2,15,18)
InChIKeyACVPVGQQPDNMID-UHFFFAOYSA-N
XLogP2.66
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.66
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-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide?
The IUPAC name of 5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide (CID 139219002) is 5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide?
The canonical SMILES for 5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide is NC(=S)n1nc(C(F)(F)F)cc1-c1ccccc1.
What is the InChIKey of 5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide?
The InChIKey is ACVPVGQQPDNMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S/c12-11(13,14)9-6-8(17(16-9)10(15)18)7-4-2-1-3-5-7/h1-6H,(H2,15,18).
What are the key properties of 5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide?
5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide has a molecular weight of 271.27 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 139219002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).