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

C9H8N2O3S — CID 650254

IUPAC1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(Cc2cccs2)C(=O)N1
InChIInChI=1S/C9H8N2O3S/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
InChIKeyJOYRVKKLDUQABX-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.72
Rot. Bonds2

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

1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 650254) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID650254
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(Cc2cccs2)C(=O)N1
InChIInChI=1S/C9H8N2O3S/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
InChIKeyJOYRVKKLDUQABX-UHFFFAOYSA-N
XLogP0.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.72
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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Related Compounds

1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64873649
5-(thiophen-2-ylmethyl)-1,3,5-triazinan-2-one
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2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3491079
3-(2-aminoethylsulfanyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 2983430
1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6980705
2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetic acid
CID 21480801
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione
CID 112597914
3-ethyl-3-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64882918
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
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1-(thiophen-2-ylmethyl)piperazine
CID 566208

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 650254) is 1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(Cc2cccs2)C(=O)N1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JOYRVKKLDUQABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14).
What are the key properties of 1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 224.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 650254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).