2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

C13H19N3O6S — CID 17390515

IUPAC2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCN1C(=O)C(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C13H19N3O6S/c1-2-3-5-15-11(18)12(19)16(13(15)20)7-10(17)14-9-4-6-23(21,22)8-9/h9H,2-8H2,1H3,(H,14,17)
InChIKeyAXPSDRGCSPNKJW-UHFFFAOYSA-N
MW345.38 g/mol
LogP-1.12
Rot. Bonds6

About 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 17390515) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID17390515
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCN1C(=O)C(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C13H19N3O6S/c1-2-3-5-15-11(18)12(19)16(13(15)20)7-10(17)14-9-4-6-23(21,22)8-9/h9H,2-8H2,1H3,(H,14,17)
InChIKeyAXPSDRGCSPNKJW-UHFFFAOYSA-N
XLogP-1.12
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 17390515) is 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is CCCCN1C(=O)C(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is AXPSDRGCSPNKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-2-3-5-15-11(18)12(19)16(13(15)20)7-10(17)14-9-4-6-23(21,22)8-9/h9H,2-8H2,1H3,(H,14,17).
What are the key properties of 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 345.38 g/mol, XLogP of -1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 17390515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).