(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C17H13FN2O3S — CID 5415620

IUPAC(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C17H13FN2O3S/c18-12-5-3-11(4-6-12)7-8-20-16(22)14(15(21)19-17(20)23)10-13-2-1-9-24-13/h1-6,9-10H,7-8H2,(H,19,21,23)/b14-10+
InChIKeyUHFQJVBFNDHGCA-GXDHUFHOSA-N
MW344.37 g/mol
LogP2.59
Rot. Bonds4

About (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 5415620) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID5415620
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C17H13FN2O3S/c18-12-5-3-11(4-6-12)7-8-20-16(22)14(15(21)19-17(20)23)10-13-2-1-9-24-13/h1-6,9-10H,7-8H2,(H,19,21,23)/b14-10+
InChIKeyUHFQJVBFNDHGCA-GXDHUFHOSA-N
XLogP2.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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
1-(2-chlorobenzyl)-5-(2-thienylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2187442
1-[2-(4-Fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 52937863
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
N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide
CID 12608562
5-(Diethylsulfonio)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxohexahydropyrimidin-5-ide
CID 3776035
3-[(p-fluorophenyl)methyl]-6-thenylamino-2,4(1H,3H)-pyrimidinedione
CID 6619689

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 5415620) is (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1cccs1.
What is the InChIKey of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is UHFQJVBFNDHGCA-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-12-5-3-11(4-6-12)7-8-20-16(22)14(15(21)19-17(20)23)10-13-2-1-9-24-13/h1-6,9-10H,7-8H2,(H,19,21,23)/b14-10+.
What are the key properties of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 344.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5415620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).