1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione

C18H18N2O3S — CID 52937768

IUPAC1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2cccs2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H18N2O3S/c21-16-13-17(22)20(11-9-15-7-4-12-24-15)18(23)19(16)10-8-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyMTAZNRCOMMWEFA-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.71
Rot. Bonds6

About 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione

1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 52937768) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID52937768
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2cccs2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H18N2O3S/c21-16-13-17(22)20(11-9-15-7-4-12-24-15)18(23)19(16)10-8-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyMTAZNRCOMMWEFA-UHFFFAOYSA-N
XLogP2.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.71
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
Piperidine-1,4-dicarboxylic acid 1-benzylamide 4-[(thiophen-2-ylmethyl)-amide]
CID 3222750
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 5415620
1-Phenethyl-3-(2-(4-(thiophen-2-yl)piperidin-1-yl)ethyl)urea
CID 71787153
1,3-Bis(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 49805861
1-[2-(4-Fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 52937863
1-(4-Benzylpiperidin-1-yl)-2-(thiophen-2-yl)ethanone
CID 669874
1,3-Dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 2919725

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione (CID 52937768) is 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(CCc2cccs2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MTAZNRCOMMWEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-16-13-17(22)20(11-9-15-7-4-12-24-15)18(23)19(16)10-8-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2.
What are the key properties of 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione?
1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 342.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52937768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).