1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione

C13H18F3N3O2S — CID 124926183

IUPAC1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)n(C[C@H]2CCC[C@@H](C(F)(F)F)C2)c(=O)n1C
InChIInChI=1S/C13H18F3N3O2S/c1-18-11(22-2)17-10(20)19(12(18)21)7-8-4-3-5-9(6-8)13(14,15)16/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyGUMZXLMWBWROFI-DTWKUNHWSA-N
MW337.37 g/mol
LogP2.03
Rot. Bonds3

About 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione

1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 124926183) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione
PubChem CID124926183
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)n(C[C@H]2CCC[C@@H](C(F)(F)F)C2)c(=O)n1C
InChIInChI=1S/C13H18F3N3O2S/c1-18-11(22-2)17-10(20)19(12(18)21)7-8-4-3-5-9(6-8)13(14,15)16/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyGUMZXLMWBWROFI-DTWKUNHWSA-N
XLogP2.03
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione (CID 124926183) is 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione is CSc1nc(=O)n(C[C@H]2CCC[C@@H](C(F)(F)F)C2)c(=O)n1C.
What is the InChIKey of 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is GUMZXLMWBWROFI-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-18-11(22-2)17-10(20)19(12(18)21)7-8-4-3-5-9(6-8)13(14,15)16/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione?
1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 337.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 124926183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).