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

C9H5BrN2O2S2 — CID 946090

IUPAC5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(Br)s1
InChIInChI=1S/C9H5BrN2O2S2/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)
InChIKeyFOPCKFPCCBEILD-UHFFFAOYSA-N
MW317.19 g/mol
LogP1.42
Rot. Bonds1

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

5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 946090) has the molecular formula C9H5BrN2O2S2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID946090
Molecular FormulaC9H5BrN2O2S2
Molecular Weight317.19 g/mol
Exact Mass315.90
IUPAC Name5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(Br)s1
InChIInChI=1S/C9H5BrN2O2S2/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)
InChIKeyFOPCKFPCCBEILD-UHFFFAOYSA-N
XLogP1.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 51.42
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 946090) is 5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(Br)s1.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FOPCKFPCCBEILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2S2/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]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 317.19 g/mol, XLogP of 1.42, 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]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 946090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).