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

C16H18F3N3O2S — CID 164674893

IUPAC3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)n(C(C)(C)C)c(=O)n1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3N3O2S/c1-5-25-14-20-13(23)22(16(2,3)4)15(24)21(14)8-9-6-11(18)12(19)7-10(9)17/h6-7H,5,8H2,1-4H3
InChIKeyUONAXWPHNRNXTB-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.74
Rot. Bonds4

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

3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 164674893) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID164674893
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)n(C(C)(C)C)c(=O)n1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3N3O2S/c1-5-25-14-20-13(23)22(16(2,3)4)15(24)21(14)8-9-6-11(18)12(19)7-10(9)17/h6-7H,5,8H2,1-4H3
InChIKeyUONAXWPHNRNXTB-UHFFFAOYSA-N
XLogP2.74
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-(Ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 164674745
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
6-(ethylthio)-1-(4-fluorbenzyl)-3-isopropyl-1,3,5-triazine-2,4(1H,3H)-dion
CID 67994499
N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[(3-fluorophenyl)methyl]formamide
CID 87365139
6-Ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-2,4-dihydro-1,3,5-triazine
CID 141325576
1-(Ethylsulfanylmethyl)-1-[(4-fluorophenyl)methyl]-3-(methylidenecarbamoyl)-3-propan-2-ylurea
CID 144039306
6-(Methylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 163359633
6-Ethylsulfanyl-1-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 168073801
6-Ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-prop-2-ynyl-1,3,5-triazine-2,4-dione
CID 168073807
3-Tert-butyl-6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 168073812
6-Ethylsulfanyl-3-prop-2-ynyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 168073818

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 164674893) is 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is CCSc1nc(=O)n(C(C)(C)C)c(=O)n1Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is UONAXWPHNRNXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-5-25-14-20-13(23)22(16(2,3)4)15(24)21(14)8-9-6-11(18)12(19)7-10(9)17/h6-7H,5,8H2,1-4H3.
What are the key properties of 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 373.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 164674893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).