2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C15H10F4N2OS — CID 881394

IUPAC2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1F
InChIInChI=1S/C15H10F4N2OS/c16-11-7-3-1-5-9(11)13(22)21-14(23)20-12-8-4-2-6-10(12)15(17,18)19/h1-8H,(H2,20,21,22,23)
InChIKeyXETWQHTVTAHKID-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.97
Rot. Bonds2

About 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 881394) has the molecular formula C15H10F4N2OS and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID881394
Molecular FormulaC15H10F4N2OS
Molecular Weight342.32 g/mol
Exact Mass342.04
IUPAC Name2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1F
InChIInChI=1S/C15H10F4N2OS/c16-11-7-3-1-5-9(11)13(22)21-14(23)20-12-8-4-2-6-10(12)15(17,18)19/h1-8H,(H2,20,21,22,23)
InChIKeyXETWQHTVTAHKID-UHFFFAOYSA-N
XLogP3.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.97
H-Bond Donors ≤ 52
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 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 881394) is 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is XETWQHTVTAHKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2OS/c16-11-7-3-1-5-9(11)13(22)21-14(23)20-12-8-4-2-6-10(12)15(17,18)19/h1-8H,(H2,20,21,22,23).
What are the key properties of 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 342.32 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 881394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).