6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione

C15H20FN3O2S — CID 77393814

IUPAC6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCCSC1NC(=O)N(C(C)C)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C15H20FN3O2S/c1-4-22-14-17-13(20)19(10(2)3)15(21)18(14)9-11-5-7-12(16)8-6-11/h5-8,10,14H,4,9H2,1-3H3,(H,17,20)
InChIKeyCMZYBOCPIRLIOS-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.22
Rot. Bonds5

About 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione

6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (PubChem CID 77393814) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
PubChem CID77393814
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Name6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCCSC1NC(=O)N(C(C)C)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C15H20FN3O2S/c1-4-22-14-17-13(20)19(10(2)3)15(21)18(14)9-11-5-7-12(16)8-6-11/h5-8,10,14H,4,9H2,1-3H3,(H,17,20)
InChIKeyCMZYBOCPIRLIOS-UHFFFAOYSA-N
XLogP3.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione with MolForge

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Related Compounds

US20240010639, Example 13
CID 171034313
Cambridge id 6943365
CID 2927341
Diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium
CID 2927342
1-(4-Fluorobenzyl)-3-((1-methylpiperidin-4-yl)methyl)urea
CID 45497252
N-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 51084194
3-((dimethylamino)methyl)-N-(4-fluorobenzyl)-1,4-thiazepane-4-carboxamide
CID 71801753
1-[(3-Fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea
CID 75381216
4-(4-fluorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720161
[1-(ethylcarbamoyl)piperidin-4-yl] N-[4-(benzylcarbamoylamino)butyl]carbamodithioate
CID 155540797
4-benzyl-N-(3-methylsulfanylpropyl)piperazine-1-carboxamide
CID 172437883
6-(Ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 164674745
5-(Dimethylsulfonio)-1-(4-fluorobenzyl)-2,4,6-trioxohexahydropyrimidin-5-ide
CID 2919752

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (CID 77393814) is 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is CCSC1NC(=O)N(C(C)C)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The InChIKey is CMZYBOCPIRLIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-4-22-14-17-13(20)19(10(2)3)15(21)18(14)9-11-5-7-12(16)8-6-11/h5-8,10,14H,4,9H2,1-3H3,(H,17,20).
What are the key properties of 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione has a molecular weight of 325.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 77393814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).