(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium

C12H16N3O3S+ — CID 9319072

IUPAC(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium
SMILESCCN1C(=O)C(=O)N(C[NH+](C)Cc2ccsc2)C1=O
InChIInChI=1S/C12H15N3O3S/c1-3-14-10(16)11(17)15(12(14)18)8-13(2)6-9-4-5-19-7-9/h4-5,7H,3,6,8H2,1-2H3/p+1
InChIKeySVJQOORWVGLDQY-UHFFFAOYSA-O
MW282.34 g/mol
LogP-0.47
Rot. Bonds5

About (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium

(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9319072) has the molecular formula C12H16N3O3S+ and a molecular weight of 282.34 g/mol. Its IUPAC name is (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9319072
Molecular FormulaC12H16N3O3S+
Molecular Weight282.34 g/mol
Exact Mass282.09
IUPAC Name(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium
SMILESCCN1C(=O)C(=O)N(C[NH+](C)Cc2ccsc2)C1=O
InChIInChI=1S/C12H15N3O3S/c1-3-14-10(16)11(17)15(12(14)18)8-13(2)6-9-4-5-19-7-9/h4-5,7H,3,6,8H2,1-2H3/p+1
InChIKeySVJQOORWVGLDQY-UHFFFAOYSA-O
XLogP-0.47
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium (CID 9319072) is (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium is CCN1C(=O)C(=O)N(C[NH+](C)Cc2ccsc2)C1=O.
What is the InChIKey of (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is SVJQOORWVGLDQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3O3S/c1-3-14-10(16)11(17)15(12(14)18)8-13(2)6-9-4-5-19-7-9/h4-5,7H,3,6,8H2,1-2H3/p+1.
What are the key properties of (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium?
(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 282.34 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9319072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).