3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione

C11H10FN3O2S — CID 59550686

IUPAC3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)n(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H10FN3O2S/c1-18-9-13-10(16)15(11(17)14-9)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,14,16,17)
InChIKeyHWVGVEGAUTXLMR-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.84
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione

3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione (PubChem CID 59550686) has the molecular formula C11H10FN3O2S and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione
PubChem CID59550686
Molecular FormulaC11H10FN3O2S
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)n(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H10FN3O2S/c1-18-9-13-10(16)15(11(17)14-9)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,14,16,17)
InChIKeyHWVGVEGAUTXLMR-UHFFFAOYSA-N
XLogP0.84
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 118577456
4-Ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 136728217
4-(4-Fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one
CID 137129944
6-(Ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 164674745
3-(tert-Butyl)-6-(ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 164674893
3-[(4-Fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
CID 58295005
3-[(4-Fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 70999041
(2R)-2-phenyl-2-(trifluoromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-4-one
CID 841773
3-Benzyl-6-(methylthio)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 2806874
4-amino-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 35516
1-Benzyl-1,3,5-triazine-2,4(1h,3h)-dione
CID 253900
6-[(4-methylbenzyl)amino]-3-propyl-1H-s-triazine-2,4-quinone
CID 16654715

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione (CID 59550686) is 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione is CSc1nc(=O)n(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione?
The InChIKey is HWVGVEGAUTXLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-18-9-13-10(16)15(11(17)14-9)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,14,16,17).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione?
3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione has a molecular weight of 267.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 59550686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).