6-(trifluoromethyl)pyridine-3-carbothioamide

C7H5F3N2S — CID 2777886

IUPAC6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C7H5F3N2S/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13)
InChIKeyPDBGSSVKKHIEBN-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.73
Rot. Bonds1

About 6-(trifluoromethyl)pyridine-3-carbothioamide

6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 2777886) has the molecular formula C7H5F3N2S and a molecular weight of 206.19 g/mol. Its IUPAC name is 6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID2777886
Molecular FormulaC7H5F3N2S
Molecular Weight206.19 g/mol
Exact Mass206.01
IUPAC Name6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C7H5F3N2S/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13)
InChIKeyPDBGSSVKKHIEBN-UHFFFAOYSA-N
XLogP1.73
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 6-(trifluoromethyl)pyridine-3-carbothioamide (CID 2777886) is 6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is PDBGSSVKKHIEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2S/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13).
What are the key properties of 6-(trifluoromethyl)pyridine-3-carbothioamide?
6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 206.19 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 2777886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).