1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione

C12H11F2N3O2S — CID 176624919

IUPAC1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)[nH]c(=O)n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2N3O2S/c1-2-20-12-16-10(18)15-11(19)17(12)6-7-3-8(13)5-9(14)4-7/h3-5H,2,6H2,1H3,(H,15,18,19)
InChIKeyFHINENHLYMUKHI-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.37
Rot. Bonds4

About 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione

1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione (PubChem CID 176624919) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione
PubChem CID176624919
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)[nH]c(=O)n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2N3O2S/c1-2-20-12-16-10(18)15-11(19)17(12)6-7-3-8(13)5-9(14)4-7/h3-5H,2,6H2,1H3,(H,15,18,19)
InChIKeyFHINENHLYMUKHI-UHFFFAOYSA-N
XLogP1.37
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-2-(trifluoromethyl)-2,3,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4(6H)-one
CID 2999735
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-methylsulfanyl-1H-1,3,5-triazine-2,4-dione
CID 59550686
(2R)-2-phenyl-2-(trifluoromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-4-one
CID 841773
1-Benzyl-1,3,5-triazine-2,4(1h,3h)-dione
CID 253900
methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate
CID 59550693
methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate
CID 59550715
6-(ethylthio)-1-(4-fluorbenzyl)-3-isopropyl-1,3,5-triazine-2,4(1H,3H)-dion
CID 67994499
methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate
CID 69377015
Methyl N-({[(4-fluorobenzen-1-yl)methyl]amino}carbonyl)-carbamimidothioate
CID 70331561

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione (CID 176624919) is 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione is CCSc1nc(=O)[nH]c(=O)n1Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione?
The InChIKey is FHINENHLYMUKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c1-2-20-12-16-10(18)15-11(19)17(12)6-7-3-8(13)5-9(14)4-7/h3-5H,2,6H2,1H3,(H,15,18,19).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione?
1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione has a molecular weight of 299.30 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 176624919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).