2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C15H9F5N2OS — CID 2726486

IUPAC2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1c(F)cccc1F
InChIInChI=1S/C15H9F5N2OS/c16-10-5-2-6-11(17)12(10)13(23)22-14(24)21-9-4-1-3-8(7-9)15(18,19)20/h1-7H,(H2,21,22,23,24)
InChIKeyDBKPSRDUGSCALY-UHFFFAOYSA-N
MW360.31 g/mol
LogP4.11
Rot. Bonds2

About 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 2726486) has the molecular formula C15H9F5N2OS and a molecular weight of 360.31 g/mol. Its IUPAC name is 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID2726486
Molecular FormulaC15H9F5N2OS
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Name2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1c(F)cccc1F
InChIInChI=1S/C15H9F5N2OS/c16-10-5-2-6-11(17)12(10)13(23)22-14(24)21-9-4-1-3-8(7-9)15(18,19)20/h1-7H,(H2,21,22,23,24)
InChIKeyDBKPSRDUGSCALY-UHFFFAOYSA-N
XLogP4.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 2726486) is 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is DBKPSRDUGSCALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N2OS/c16-10-5-2-6-11(17)12(10)13(23)22-14(24)21-9-4-1-3-8(7-9)15(18,19)20/h1-7H,(H2,21,22,23,24).
What are the key properties of 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 360.31 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2726486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).