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

C15H13N3O3S2 — CID 6980705

IUPAC1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2cccs2)C(=O)C1/C=N/Cc1cccs1
InChIInChI=1S/C15H13N3O3S2/c19-13-12(8-16-7-10-3-1-5-22-10)14(20)18(15(21)17-13)9-11-4-2-6-23-11/h1-6,8,12H,7,9H2,(H,17,19,21)/b16-8+
InChIKeyGQDOAIYZWHLLHG-LZYBPNLTSA-N
MW347.42 g/mol
LogP2.28
Rot. Bonds5

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

1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6980705) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID6980705
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Name1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2cccs2)C(=O)C1/C=N/Cc1cccs1
InChIInChI=1S/C15H13N3O3S2/c19-13-12(8-16-7-10-3-1-5-22-10)14(20)18(15(21)17-13)9-11-4-2-6-23-11/h1-6,8,12H,7,9H2,(H,17,19,21)/b16-8+
InChIKeyGQDOAIYZWHLLHG-LZYBPNLTSA-N
XLogP2.28
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 6980705) is 1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2cccs2)C(=O)C1/C=N/Cc1cccs1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GQDOAIYZWHLLHG-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c19-13-12(8-16-7-10-3-1-5-22-10)14(20)18(15(21)17-13)9-11-4-2-6-23-11/h1-6,8,12H,7,9H2,(H,17,19,21)/b16-8+.
What are the key properties of 1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 347.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6980705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).