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

C12H13N3O3S — CID 7059871

IUPAC1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/Cc2cccs2)C(=O)N(C)C1=O
InChIInChI=1S/C12H13N3O3S/c1-14-10(16)9(11(17)15(2)12(14)18)7-13-6-8-4-3-5-19-8/h3-5,7,9H,6H2,1-2H3/b13-7+
InChIKeyLHZNHPXQPNGDIA-NTUHNPAUSA-N
MW279.32 g/mol
LogP0.99
Rot. Bonds3

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

1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7059871) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7059871
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/Cc2cccs2)C(=O)N(C)C1=O
InChIInChI=1S/C12H13N3O3S/c1-14-10(16)9(11(17)15(2)12(14)18)7-13-6-8-4-3-5-19-8/h3-5,7,9H,6H2,1-2H3/b13-7+
InChIKeyLHZNHPXQPNGDIA-NTUHNPAUSA-N
XLogP0.99
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-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 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7059871) is 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/Cc2cccs2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LHZNHPXQPNGDIA-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-14-10(16)9(11(17)15(2)12(14)18)7-13-6-8-4-3-5-19-8/h3-5,7,9H,6H2,1-2H3/b13-7+.
What are the key properties of 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 279.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7059871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).