(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C12H9BrN2O3S — CID 5377579

IUPAC(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc(Br)s2)C1=O
InChIInChI=1S/C12H9BrN2O3S/c1-2-5-15-11(17)8(10(16)14-12(15)18)6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)/b8-6+
InChIKeyBRXJJKNQNDCCKX-SOFGYWHQSA-N
MW341.19 g/mol
LogP2.16
Rot. Bonds3

About (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 5377579) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID5377579
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc(Br)s2)C1=O
InChIInChI=1S/C12H9BrN2O3S/c1-2-5-15-11(17)8(10(16)14-12(15)18)6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)/b8-6+
InChIKeyBRXJJKNQNDCCKX-SOFGYWHQSA-N
XLogP2.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.16
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 5377579) is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)/C(=C\c2ccc(Br)s2)C1=O.
What is the InChIKey of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BRXJJKNQNDCCKX-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c1-2-5-15-11(17)8(10(16)14-12(15)18)6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)/b8-6+.
What are the key properties of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 341.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5377579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).