5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione

C14H9BrN2O3S — CID 115948620

IUPAC5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccsc2)C(=O)C1c1cccc(Br)c1
InChIInChI=1S/C14H9BrN2O3S/c15-9-3-1-2-8(6-9)11-12(18)16-14(20)17(13(11)19)10-4-5-21-7-10/h1-7,11H,(H,16,18,20)
InChIKeyIGEULVFLZPEWPA-UHFFFAOYSA-N
MW365.21 g/mol
LogP2.88
Rot. Bonds2

About 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione

5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione (PubChem CID 115948620) has the molecular formula C14H9BrN2O3S and a molecular weight of 365.21 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
PubChem CID115948620
Molecular FormulaC14H9BrN2O3S
Molecular Weight365.21 g/mol
Exact Mass363.95
IUPAC Name5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccsc2)C(=O)C1c1cccc(Br)c1
InChIInChI=1S/C14H9BrN2O3S/c15-9-3-1-2-8(6-9)11-12(18)16-14(20)17(13(11)19)10-4-5-21-7-10/h1-7,11H,(H,16,18,20)
InChIKeyIGEULVFLZPEWPA-UHFFFAOYSA-N
XLogP2.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione (CID 115948620) is 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccsc2)C(=O)C1c1cccc(Br)c1.
What is the InChIKey of 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is IGEULVFLZPEWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3S/c15-9-3-1-2-8(6-9)11-12(18)16-14(20)17(13(11)19)10-4-5-21-7-10/h1-7,11H,(H,16,18,20).
What are the key properties of 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione?
5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 365.21 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115948620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).