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

C11H12N2O3S — CID 647339

IUPAC1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(Cc2ccsc2)C(=O)N(C)C1=O
InChIInChI=1S/C11H12N2O3S/c1-12-9(14)8(5-7-3-4-17-6-7)10(15)13(2)11(12)16/h3-4,6,8H,5H2,1-2H3
InChIKeyJESIRJGIXICFGL-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.96
Rot. Bonds2

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

1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 647339) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID647339
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(Cc2ccsc2)C(=O)N(C)C1=O
InChIInChI=1S/C11H12N2O3S/c1-12-9(14)8(5-7-3-4-17-6-7)10(15)13(2)11(12)16/h3-4,6,8H,5H2,1-2H3
InChIKeyJESIRJGIXICFGL-UHFFFAOYSA-N
XLogP0.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.96
H-Bond Donors ≤ 50
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 1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 647339) is 1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(Cc2ccsc2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JESIRJGIXICFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-12-9(14)8(5-7-3-4-17-6-7)10(15)13(2)11(12)16/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 252.29 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 647339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).