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

C16H18F3N3O2S — CID 175504933

IUPAC3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCCCn1c(=O)nc(SCC)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C16H18F3N3O2S/c1-3-5-6-21-14(23)20-15(25-4-2)22(16(21)24)9-10-7-12(18)13(19)8-11(10)17/h7-8H,3-6,9H2,1-2H3
InChIKeyZWJJQYBCONZPEX-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.78
Rot. Bonds7

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

3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 175504933) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID175504933
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCCCn1c(=O)nc(SCC)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C16H18F3N3O2S/c1-3-5-6-21-14(23)20-15(25-4-2)22(16(21)24)9-10-7-12(18)13(19)8-11(10)17/h7-8H,3-6,9H2,1-2H3
InChIKeyZWJJQYBCONZPEX-UHFFFAOYSA-N
XLogP2.78
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[(3-fluorophenyl)methyl]formamide
CID 87365139
1-(4-Fluorobenzyl)-6-methyl-4-(methylthio)-1,3,5-triazin-2(1H)-one
CID 117998874
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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 175504933) is 3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is CCCCn1c(=O)nc(SCC)n(Cc2cc(F)c(F)cc2F)c1=O.
What is the InChIKey of 3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is ZWJJQYBCONZPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-3-5-6-21-14(23)20-15(25-4-2)22(16(21)24)9-10-7-12(18)13(19)8-11(10)17/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
3-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 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 175504933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).