2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide

C13H10F3N3S — CID 82817488

IUPAC2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)11-6-5-8(7-18-11)19-10-4-2-1-3-9(10)12(17)20/h1-7,19H,(H2,17,20)
InChIKeyGXDFQJDRPQXSED-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.48
Rot. Bonds3

About 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide

2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide (PubChem CID 82817488) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
PubChem CID82817488
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)11-6-5-8(7-18-11)19-10-4-2-1-3-9(10)12(17)20/h1-7,19H,(H2,17,20)
InChIKeyGXDFQJDRPQXSED-UHFFFAOYSA-N
XLogP3.48
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
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 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide?
The IUPAC name of 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide (CID 82817488) is 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide is NC(=S)c1ccccc1Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide?
The InChIKey is GXDFQJDRPQXSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c14-13(15,16)11-6-5-8(7-18-11)19-10-4-2-1-3-9(10)12(17)20/h1-7,19H,(H2,17,20).
What are the key properties of 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide?
2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide has a molecular weight of 297.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide is sourced from PubChem (CID 82817488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).