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

C18H15BrFNO3S — CID 1330053

IUPAC[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1F
InChIInChI=1S/C18H15BrFNO3S/c19-12-5-6-16(24-18(22)13-3-1-2-4-15(13)20)14(11-12)17(25)21-7-9-23-10-8-21/h1-6,11H,7-10H2
InChIKeyDQFDEAPANOMHIL-UHFFFAOYSA-N
MW424.29 g/mol
LogP3.82
Rot. Bonds3

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

[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate (PubChem CID 1330053) has the molecular formula C18H15BrFNO3S and a molecular weight of 424.29 g/mol. Its IUPAC name is [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
PubChem CID1330053
Molecular FormulaC18H15BrFNO3S
Molecular Weight424.29 g/mol
Exact Mass422.99
IUPAC Name[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1F
InChIInChI=1S/C18H15BrFNO3S/c19-12-5-6-16(24-18(22)13-3-1-2-4-15(13)20)14(11-12)17(25)21-7-9-23-10-8-21/h1-6,11H,7-10H2
InChIKeyDQFDEAPANOMHIL-UHFFFAOYSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.82
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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Related Compounds

[2-bromo-4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1021107
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1127249
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate
CID 1329344
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
(2-morpholin-4-yl-2-oxoethyl) 2-fluorobenzoate
CID 4287540
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
(2-bromo-4-methylphenyl) 2-fluorobenzoate
CID 23011824
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate
CID 1326367

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate?
The IUPAC name of [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate (CID 1330053) is [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate is O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1F.
What is the InChIKey of [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate?
The InChIKey is DQFDEAPANOMHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO3S/c19-12-5-6-16(24-18(22)13-3-1-2-4-15(13)20)14(11-12)17(25)21-7-9-23-10-8-21/h1-6,11H,7-10H2.
What are the key properties of [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate?
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate has a molecular weight of 424.29 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate is sourced from PubChem (CID 1330053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).