3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide

C7H9N3O3S — CID 28824690

IUPAC3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide
SMILESCN1C(=O)C(=O)N(CCC(N)=S)C1=O
InChIInChI=1S/C7H9N3O3S/c1-9-5(11)6(12)10(7(9)13)3-2-4(8)14/h2-3H2,1H3,(H2,8,14)
InChIKeyTXCBYAHFMIWGSG-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.92
Rot. Bonds3

About 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide

3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide (PubChem CID 28824690) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide
PubChem CID28824690
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide
SMILESCN1C(=O)C(=O)N(CCC(N)=S)C1=O
InChIInChI=1S/C7H9N3O3S/c1-9-5(11)6(12)10(7(9)13)3-2-4(8)14/h2-3H2,1H3,(H2,8,14)
InChIKeyTXCBYAHFMIWGSG-UHFFFAOYSA-N
XLogP-0.92
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.92
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide?
The IUPAC name of 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide (CID 28824690) is 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide.
What is the SMILES notation for 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide?
The canonical SMILES for 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide is CN1C(=O)C(=O)N(CCC(N)=S)C1=O.
What is the InChIKey of 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide?
The InChIKey is TXCBYAHFMIWGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c1-9-5(11)6(12)10(7(9)13)3-2-4(8)14/h2-3H2,1H3,(H2,8,14).
What are the key properties of 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide?
3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide has a molecular weight of 215.23 g/mol, XLogP of -0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanethioamide is sourced from PubChem (CID 28824690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).