5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione

C17H15ClF3N3S — CID 16764064

IUPAC5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESFC(F)(F)c1ccc(Cl)c(N2CN(Cc3ccccc3)CNC2=S)c1
InChIInChI=1S/C17H15ClF3N3S/c18-14-7-6-13(17(19,20)21)8-15(14)24-11-23(10-22-16(24)25)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,22,25)
InChIKeyRGECWNHDQXHOLI-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.47
Rot. Bonds3

About 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione

5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (PubChem CID 16764064) has the molecular formula C17H15ClF3N3S and a molecular weight of 385.84 g/mol. Its IUPAC name is 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
PubChem CID16764064
Molecular FormulaC17H15ClF3N3S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Name5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESFC(F)(F)c1ccc(Cl)c(N2CN(Cc3ccccc3)CNC2=S)c1
InChIInChI=1S/C17H15ClF3N3S/c18-14-7-6-13(17(19,20)21)8-15(14)24-11-23(10-22-16(24)25)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,22,25)
InChIKeyRGECWNHDQXHOLI-UHFFFAOYSA-N
XLogP4.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione 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 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (CID 16764064) is 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is FC(F)(F)c1ccc(Cl)c(N2CN(Cc3ccccc3)CNC2=S)c1.
What is the InChIKey of 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The InChIKey is RGECWNHDQXHOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3S/c18-14-7-6-13(17(19,20)21)8-15(14)24-11-23(10-22-16(24)25)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,22,25).
What are the key properties of 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione has a molecular weight of 385.84 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 16764064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).