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

C9H5BrN2O3S — CID 3121101

IUPAC5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(Br)s2)C(=O)N1
InChIInChI=1S/C9H5BrN2O3S/c10-6-2-1-4(16-6)3-5-7(13)11-9(15)12-8(5)14/h1-3H,(H2,11,12,13,14,15)
InChIKeyKPDLPSZANDQPMX-UHFFFAOYSA-N
MW301.12 g/mol
LogP1.26
Rot. Bonds1

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

5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3121101) has the molecular formula C9H5BrN2O3S and a molecular weight of 301.12 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3121101
Molecular FormulaC9H5BrN2O3S
Molecular Weight301.12 g/mol
Exact Mass299.92
IUPAC Name5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(Br)s2)C(=O)N1
InChIInChI=1S/C9H5BrN2O3S/c10-6-2-1-4(16-6)3-5-7(13)11-9(15)12-8(5)14/h1-3H,(H2,11,12,13,14,15)
InChIKeyKPDLPSZANDQPMX-UHFFFAOYSA-N
XLogP1.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 51.26
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3121101) is 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(Br)s2)C(=O)N1.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KPDLPSZANDQPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O3S/c10-6-2-1-4(16-6)3-5-7(13)11-9(15)12-8(5)14/h1-3H,(H2,11,12,13,14,15).
What are the key properties of 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 301.12 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3121101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).