3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one

C13H13N3O2S — CID 729493

IUPAC3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1C(=S)N1CCOCC1
InChIInChI=1S/C13H13N3O2S/c17-12-11(13(19)16-5-7-18-8-6-16)14-9-3-1-2-4-10(9)15-12/h1-4H,5-8H2,(H,15,17)
InChIKeyLISJPRBMEPGQTH-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.93
Rot. Bonds1

About 3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one

3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one (PubChem CID 729493) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one
PubChem CID729493
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1C(=S)N1CCOCC1
InChIInChI=1S/C13H13N3O2S/c17-12-11(13(19)16-5-7-18-8-6-16)14-9-3-1-2-4-10(9)15-12/h1-4H,5-8H2,(H,15,17)
InChIKeyLISJPRBMEPGQTH-UHFFFAOYSA-N
XLogP0.93
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one (CID 729493) is 3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one is O=c1[nH]c2ccccc2nc1C(=S)N1CCOCC1.
What is the InChIKey of 3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one?
The InChIKey is LISJPRBMEPGQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-12-11(13(19)16-5-7-18-8-6-16)14-9-3-1-2-4-10(9)15-12/h1-4H,5-8H2,(H,15,17).
What are the key properties of 3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one?
3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one has a molecular weight of 275.33 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholine-4-carbothioyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 729493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).