6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine

C18H18F3N3S — CID 138560603

IUPAC6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CN2CN=C(SCc3ccccc3)NC2)cc1
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)16-8-6-14(7-9-16)10-24-12-22-17(23-13-24)25-11-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,22,23)
InChIKeyHXDLVWDHQUQXOW-UHFFFAOYSA-N
MW365.42 g/mol
LogP4.32
Rot. Bonds4

About 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine

6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138560603) has the molecular formula C18H18F3N3S and a molecular weight of 365.42 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138560603
Molecular FormulaC18H18F3N3S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CN2CN=C(SCc3ccccc3)NC2)cc1
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)16-8-6-14(7-9-16)10-24-12-22-17(23-13-24)25-11-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,22,23)
InChIKeyHXDLVWDHQUQXOW-UHFFFAOYSA-N
XLogP4.32
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pseudourea, 1,3-dibenzyl-2-ethyl-2-thio-, hydrobromide
CID 203314
4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile
CID 2806876
3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108833
(4S,5R)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 59655404
(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 68568452
(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 68568453
4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 68568455
4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 68568456
2-[(4-Trifluoromethylbenzyl)thio]-cis-4,5-diphenyl-4,5-dihydro-1H-imidazole Hydrochloride
CID 68568458
5-(2-chloro-3-phenylprop-2-enylidene)-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,3-thiazol-2-amine
CID 90722391
6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275077
6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275096

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138560603) is 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine is FC(F)(F)c1ccc(CN2CN=C(SCc3ccccc3)NC2)cc1.
What is the InChIKey of 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is HXDLVWDHQUQXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3S/c19-18(20,21)16-8-6-14(7-9-16)10-24-12-22-17(23-13-24)25-11-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,22,23).
What are the key properties of 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine?
6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 365.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138560603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).