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

C18H18F3N3S — CID 16763873

IUPAC5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESCC(c1ccccc1)N1CNC(=S)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F3N3S/c1-13(14-6-3-2-4-7-14)23-11-22-17(25)24(12-23)16-9-5-8-15(10-16)18(19,20)21/h2-10,13H,11-12H2,1H3,(H,22,25)
InChIKeyYETOYVBCIWJMKQ-UHFFFAOYSA-N
MW365.42 g/mol
LogP4.38
Rot. Bonds3

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

5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (PubChem CID 16763873) has the molecular formula C18H18F3N3S and a molecular weight of 365.42 g/mol. Its IUPAC name is 5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
PubChem CID16763873
Molecular FormulaC18H18F3N3S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESCC(c1ccccc1)N1CNC(=S)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F3N3S/c1-13(14-6-3-2-4-7-14)23-11-22-17(25)24(12-23)16-9-5-8-15(10-16)18(19,20)21/h2-10,13H,11-12H2,1H3,(H,22,25)
InChIKeyYETOYVBCIWJMKQ-UHFFFAOYSA-N
XLogP4.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 42587355
5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16763879
5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16763872
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 46832362
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole
CID 141400158
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
aniline;3-(trifluoromethyl)aniline
CID 160634583
(4R)-4-propan-2-yl-2-[(4S)-4-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole
CID 170907069
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (CID 16763873) is 5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is CC(c1ccccc1)N1CNC(=S)N(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The InChIKey is YETOYVBCIWJMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3S/c1-13(14-6-3-2-4-7-14)23-11-22-17(25)24(12-23)16-9-5-8-15(10-16)18(19,20)21/h2-10,13H,11-12H2,1H3,(H,22,25).
What are the key properties of 5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione has a molecular weight of 365.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 16763873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).