[4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate

C18H16FNO3S — CID 804511

IUPAC[4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1F
InChIInChI=1S/C18H16FNO3S/c19-16-4-2-1-3-15(16)18(21)23-14-7-5-13(6-8-14)17(24)20-9-11-22-12-10-20/h1-8H,9-12H2
InChIKeyVSPAZXHEQPYYBR-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.05
Rot. Bonds3

About [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate

[4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate (PubChem CID 804511) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
PubChem CID804511
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Name[4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1F
InChIInChI=1S/C18H16FNO3S/c19-16-4-2-1-3-15(16)18(21)23-14-7-5-13(6-8-14)17(24)20-9-11-22-12-10-20/h1-8H,9-12H2
InChIKeyVSPAZXHEQPYYBR-UHFFFAOYSA-N
XLogP3.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate?
The IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate (CID 804511) is [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate is O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1F.
What is the InChIKey of [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate?
The InChIKey is VSPAZXHEQPYYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/c19-16-4-2-1-3-15(16)18(21)23-14-7-5-13(6-8-14)17(24)20-9-11-22-12-10-20/h1-8H,9-12H2.
What are the key properties of [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate?
[4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate has a molecular weight of 345.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate is sourced from PubChem (CID 804511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).