1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione

C18H17FN2O3S — CID 52937863

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2cccs2)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3S/c19-14-5-3-13(4-6-14)7-9-20-16(22)12-17(23)21(18(20)24)10-8-15-2-1-11-25-15/h1-6,11H,7-10,12H2
InChIKeyDOBTXRUBJKHWSH-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.85
Rot. Bonds6

About 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione

1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 52937863) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID52937863
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2cccs2)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3S/c19-14-5-3-13(4-6-14)7-9-20-16(22)12-17(23)21(18(20)24)10-8-15-2-1-11-25-15/h1-6,11H,7-10,12H2
InChIKeyDOBTXRUBJKHWSH-UHFFFAOYSA-N
XLogP2.85
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-Cyclohex-1-enyl-ethyl)-5-[1-thiophen-2-yl-meth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 1911817
(E)-1-(4-fluorophenethyl)-5-((5-methylthiophen-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1319707
(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 5418979
(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 882221
1-[2-(4-fluorophenyl)ethyl]-5-[(5-methyl-2-thienyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1319709
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 5415620
1-[2-(3-fluorophenyl)ethyl]-N-[2-(3-methyl-2-thienyl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24819293
1,3-Bis(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 49805861
1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24817119
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 24817525
1-(2-Phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 52937768
5-(Diethylsulfonio)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxohexahydropyrimidin-5-ide
CID 3776035

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione (CID 52937863) is 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(CCc2cccs2)C(=O)N1CCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DOBTXRUBJKHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c19-14-5-3-13(4-6-14)7-9-20-16(22)12-17(23)21(18(20)24)10-8-15-2-1-11-25-15/h1-6,11H,7-10,12H2.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione?
1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 360.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52937863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).