4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide

C13H9F3N2OS — CID 2777785

IUPAC4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)9-3-6-11(18-7-9)19-10-4-1-8(2-5-10)12(17)20/h1-7H,(H2,17,20)
InChIKeyFGJWEIQVLMFFOC-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.53
Rot. Bonds3

About 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide

4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide (PubChem CID 2777785) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide
PubChem CID2777785
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)9-3-6-11(18-7-9)19-10-4-1-8(2-5-10)12(17)20/h1-7H,(H2,17,20)
InChIKeyFGJWEIQVLMFFOC-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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide?
The IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide (CID 2777785) is 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide?
The canonical SMILES for 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide is NC(=S)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide?
The InChIKey is FGJWEIQVLMFFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c14-13(15,16)9-3-6-11(18-7-9)19-10-4-1-8(2-5-10)12(17)20/h1-7H,(H2,17,20).
What are the key properties of 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide?
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide 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 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarbothioamide is sourced from PubChem (CID 2777785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).