1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C15H9FN2O3S — CID 703498

IUPAC1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1cccs1
InChIInChI=1S/C15H9FN2O3S/c16-11-5-1-2-6-12(11)18-14(20)10(13(19)17-15(18)21)8-9-4-3-7-22-9/h1-8H,(H,17,19,21)
InChIKeyXWSXUJBCRLWUKT-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.55
Rot. Bonds2

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

1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 703498) has the molecular formula C15H9FN2O3S and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID703498
Molecular FormulaC15H9FN2O3S
Molecular Weight316.31 g/mol
Exact Mass316.03
IUPAC Name1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1cccs1
InChIInChI=1S/C15H9FN2O3S/c16-11-5-1-2-6-12(11)18-14(20)10(13(19)17-15(18)21)8-9-4-3-7-22-9/h1-8H,(H,17,19,21)
InChIKeyXWSXUJBCRLWUKT-UHFFFAOYSA-N
XLogP2.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.55
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

(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5291613
1-(2-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2898698
5-cinnamylidene-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 917325
1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3579251
(5Z)-1-(2-fluorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2292141
1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 886551
(5Z)-1-cyclopentyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 951661
(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2272356
(5Z)-1-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 5396320
(5Z)-1-(2-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1337491
2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1036261
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2221161

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 703498) is 1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1cccs1.
What is the InChIKey of 1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is XWSXUJBCRLWUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O3S/c16-11-5-1-2-6-12(11)18-14(20)10(13(19)17-15(18)21)8-9-4-3-7-22-9/h1-8H,(H,17,19,21).
What are the key properties of 1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 316.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 703498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).