3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one

C8H13N3O3S — CID 115657583

IUPAC3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one
SMILESCC(CS(C)(=O)=O)Nc1ncc[nH]c1=O
InChIInChI=1S/C8H13N3O3S/c1-6(5-15(2,13)14)11-7-8(12)10-4-3-9-7/h3-4,6H,5H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyILQSMABOEPCHIW-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.39
Rot. Bonds4

About 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one

3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one (PubChem CID 115657583) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one
PubChem CID115657583
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one
SMILESCC(CS(C)(=O)=O)Nc1ncc[nH]c1=O
InChIInChI=1S/C8H13N3O3S/c1-6(5-15(2,13)14)11-7-8(12)10-4-3-9-7/h3-4,6H,5H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyILQSMABOEPCHIW-UHFFFAOYSA-N
XLogP-0.39
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one?
The IUPAC name of 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one (CID 115657583) is 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one.
What is the SMILES notation for 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one?
The canonical SMILES for 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one is CC(CS(C)(=O)=O)Nc1ncc[nH]c1=O.
What is the InChIKey of 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one?
The InChIKey is ILQSMABOEPCHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-6(5-15(2,13)14)11-7-8(12)10-4-3-9-7/h3-4,6H,5H2,1-2H3,(H,9,11)(H,10,12).
What are the key properties of 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one?
3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one has a molecular weight of 231.28 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpropan-2-ylamino)-1H-pyrazin-2-one is sourced from PubChem (CID 115657583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).