5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide

C13H9F3N2OS — CID 115488880

IUPAC5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)8-1-3-9(4-2-8)19-10-5-6-11(12(17)20)18-7-10/h1-7H,(H2,17,20)
InChIKeyKLHIYMSMNSXQTO-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.53
Rot. Bonds3

About 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide

5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide (PubChem CID 115488880) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide
PubChem CID115488880
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)8-1-3-9(4-2-8)19-10-5-6-11(12(17)20)18-7-10/h1-7H,(H2,17,20)
InChIKeyKLHIYMSMNSXQTO-UHFFFAOYSA-N
XLogP3.53
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-propoxyphenoxy)pyridine-2-carbothioamide
CID 115488868
5-(3-methylphenoxy)pyridine-2-carbothioamide
CID 113321030
5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide
CID 107098345
5-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carboxylic acid
CID 117231567
5-(2-chlorophenoxy)pyridine-2-carbothioamide
CID 113321027
5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide
CID 113321022
4-[4-(trifluoromethyl)phenoxy]-1H-pyrazole
CID 117233520
5-(2-ethoxyphenoxy)pyridine-2-carbothioamide
CID 115488829
5-(2,4-dichlorophenoxy)pyridine-2-carbothioamide
CID 115488843
5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide
CID 115488112
3-bromo-5-[4-(trifluoromethyl)phenoxy]pyridin-2-amine
CID 171590489
[4-[4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 3809622

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide?
The IUPAC name of 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide (CID 115488880) is 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide?
The canonical SMILES for 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide is NC(=S)c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide?
The InChIKey is KLHIYMSMNSXQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c14-13(15,16)8-1-3-9(4-2-8)19-10-5-6-11(12(17)20)18-7-10/h1-7H,(H2,17,20).
What are the key properties of 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide?
5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide has a molecular weight of 298.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide is sourced from PubChem (CID 115488880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).