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

C17H16F3N3S — CID 16763879

IUPAC5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESFC(F)(F)c1cccc(N2CN(Cc3ccccc3)CNC2=S)c1
InChIInChI=1S/C17H16F3N3S/c18-17(19,20)14-7-4-8-15(9-14)23-12-22(11-21-16(23)24)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,21,24)
InChIKeyBWPCCIRONFZHCH-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.82
Rot. Bonds3

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

5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (PubChem CID 16763879) has the molecular formula C17H16F3N3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
PubChem CID16763879
Molecular FormulaC17H16F3N3S
Molecular Weight351.40 g/mol
Exact Mass351.10
IUPAC Name5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESFC(F)(F)c1cccc(N2CN(Cc3ccccc3)CNC2=S)c1
InChIInChI=1S/C17H16F3N3S/c18-17(19,20)14-7-4-8-15(9-14)23-12-22(11-21-16(23)24)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,21,24)
InChIKeyBWPCCIRONFZHCH-UHFFFAOYSA-N
XLogP3.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
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 5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (CID 16763879) is 5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is FC(F)(F)c1cccc(N2CN(Cc3ccccc3)CNC2=S)c1.
What is the InChIKey of 5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The InChIKey is BWPCCIRONFZHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3S/c18-17(19,20)14-7-4-8-15(9-14)23-12-22(11-21-16(23)24)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,21,24).
What are the key properties of 5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione has a molecular weight of 351.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 16763879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).