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

C18H18F3N3S — CID 16763872

IUPAC5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESFC(F)(F)c1cccc(N2CN(CCc3ccccc3)CNC2=S)c1
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)15-7-4-8-16(11-15)24-13-23(12-22-17(24)25)10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,22,25)
InChIKeyXINSLWKKOFVTPJ-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.86
Rot. Bonds4

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

5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (PubChem CID 16763872) has the molecular formula C18H18F3N3S and a molecular weight of 365.42 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
PubChem CID16763872
Molecular FormulaC18H18F3N3S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESFC(F)(F)c1cccc(N2CN(CCc3ccccc3)CNC2=S)c1
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)15-7-4-8-16(11-15)24-13-23(12-22-17(24)25)10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,22,25)
InChIKeyXINSLWKKOFVTPJ-UHFFFAOYSA-N
XLogP3.86
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.86
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-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16763879
5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16763873
5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 42587355
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
1-(4-phenylbutan-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846572
N-cyclopropyl-N-[1-(2-phenylethyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 4689561
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
5-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 67564066
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
(4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid
CID 88608475
6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10645076

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (CID 16763872) is 5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is FC(F)(F)c1cccc(N2CN(CCc3ccccc3)CNC2=S)c1.
What is the InChIKey of 5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The InChIKey is XINSLWKKOFVTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3S/c19-18(20,21)15-7-4-8-16(11-15)24-13-23(12-22-17(24)25)10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,22,25).
What are the key properties of 5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione has a molecular weight of 365.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 16763872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).