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

C12H9BrN2O2S2 — CID 7333760

IUPAC(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2ccc(Br)s2)C(=O)NC1=S
InChIInChI=1S/C12H9BrN2O2S2/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+
InChIKeyVANDCCDUPZKNFE-SOFGYWHQSA-N
MW357.25 g/mol
LogP2.32
Rot. Bonds3

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

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7333760) has the molecular formula C12H9BrN2O2S2 and a molecular weight of 357.25 g/mol. Its IUPAC name is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7333760
Molecular FormulaC12H9BrN2O2S2
Molecular Weight357.25 g/mol
Exact Mass355.93
IUPAC Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2ccc(Br)s2)C(=O)NC1=S
InChIInChI=1S/C12H9BrN2O2S2/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+
InChIKeyVANDCCDUPZKNFE-SOFGYWHQSA-N
XLogP2.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.32
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7333760) is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C/c2ccc(Br)s2)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VANDCCDUPZKNFE-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H9BrN2O2S2/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-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 357.25 g/mol, XLogP of 2.32, 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-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7333760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).