3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide

C13H22N4O2S — CID 63285373

IUPAC3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1nccn(C(C)C)c1=O
InChIInChI=1S/C13H22N4O2S/c1-10(2)17-7-5-15-12(13(17)18)16(8-9-19-3)6-4-11(14)20/h5,7,10H,4,6,8-9H2,1-3H3,(H2,14,20)
InChIKeyMAYHQZYGWKIADN-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.95
Rot. Bonds8

About 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide

3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide (PubChem CID 63285373) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide
PubChem CID63285373
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1nccn(C(C)C)c1=O
InChIInChI=1S/C13H22N4O2S/c1-10(2)17-7-5-15-12(13(17)18)16(8-9-19-3)6-4-11(14)20/h5,7,10H,4,6,8-9H2,1-3H3,(H2,14,20)
InChIKeyMAYHQZYGWKIADN-UHFFFAOYSA-N
XLogP0.95
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide?
The IUPAC name of 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide (CID 63285373) is 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide is COCCN(CCC(N)=S)c1nccn(C(C)C)c1=O.
What is the InChIKey of 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide?
The InChIKey is MAYHQZYGWKIADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-10(2)17-7-5-15-12(13(17)18)16(8-9-19-3)6-4-11(14)20/h5,7,10H,4,6,8-9H2,1-3H3,(H2,14,20).
What are the key properties of 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide?
3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide has a molecular weight of 298.41 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide is sourced from PubChem (CID 63285373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).