5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C11H12N2O3S — CID 3026971

IUPAC5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(Cc2cccs2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H12N2O3S/c1-2-11(6-7-4-3-5-17-7)8(14)12-10(16)13-9(11)15/h3-5H,2,6H2,1H3,(H2,12,13,14,15,16)
InChIKeyKEQFKSBXRZEAIF-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.05
Rot. Bonds3

About 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3026971) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID3026971
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(Cc2cccs2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H12N2O3S/c1-2-11(6-7-4-3-5-17-7)8(14)12-10(16)13-9(11)15/h3-5H,2,6H2,1H3,(H2,12,13,14,15,16)
InChIKeyKEQFKSBXRZEAIF-UHFFFAOYSA-N
XLogP1.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione 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 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 3026971) is 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is CCC1(Cc2cccs2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KEQFKSBXRZEAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-2-11(6-7-4-3-5-17-7)8(14)12-10(16)13-9(11)15/h3-5H,2,6H2,1H3,(H2,12,13,14,15,16).
What are the key properties of 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 252.29 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3026971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).