4-(benzenecarbonothioyl)morpholine-3,5-dione

C11H9NO3S — CID 165356113

IUPAC4-(benzenecarbonothioyl)morpholine-3,5-dione
SMILESO=C1COCC(=O)N1C(=S)c1ccccc1
InChIInChI=1S/C11H9NO3S/c13-9-6-15-7-10(14)12(9)11(16)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyIAKXBRVJKPIDIW-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.75
Rot. Bonds1

About 4-(benzenecarbonothioyl)morpholine-3,5-dione

4-(benzenecarbonothioyl)morpholine-3,5-dione (PubChem CID 165356113) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-(benzenecarbonothioyl)morpholine-3,5-dione.

Molecular Properties

Compound Name4-(benzenecarbonothioyl)morpholine-3,5-dione
PubChem CID165356113
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name4-(benzenecarbonothioyl)morpholine-3,5-dione
SMILESO=C1COCC(=O)N1C(=S)c1ccccc1
InChIInChI=1S/C11H9NO3S/c13-9-6-15-7-10(14)12(9)11(16)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyIAKXBRVJKPIDIW-UHFFFAOYSA-N
XLogP0.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenecarbonothioyl)morpholine-3,5-dione?
The IUPAC name of 4-(benzenecarbonothioyl)morpholine-3,5-dione (CID 165356113) is 4-(benzenecarbonothioyl)morpholine-3,5-dione.
What is the SMILES notation for 4-(benzenecarbonothioyl)morpholine-3,5-dione?
The canonical SMILES for 4-(benzenecarbonothioyl)morpholine-3,5-dione is O=C1COCC(=O)N1C(=S)c1ccccc1.
What is the InChIKey of 4-(benzenecarbonothioyl)morpholine-3,5-dione?
The InChIKey is IAKXBRVJKPIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-9-6-15-7-10(14)12(9)11(16)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 4-(benzenecarbonothioyl)morpholine-3,5-dione?
4-(benzenecarbonothioyl)morpholine-3,5-dione has a molecular weight of 235.26 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenecarbonothioyl)morpholine-3,5-dione is sourced from PubChem (CID 165356113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).