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

C18H16BrNO3S — CID 1127249

IUPAC[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
SMILESO=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1
InChIInChI=1S/C18H16BrNO3S/c19-14-6-7-16(23-18(21)13-4-2-1-3-5-13)15(12-14)17(24)20-8-10-22-11-9-20/h1-7,12H,8-11H2
InChIKeyACVFRZCDKFKNMU-UHFFFAOYSA-N
MW406.30 g/mol
LogP3.68
Rot. Bonds3

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

[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate (PubChem CID 1127249) has the molecular formula C18H16BrNO3S and a molecular weight of 406.30 g/mol. Its IUPAC name is [4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
PubChem CID1127249
Molecular FormulaC18H16BrNO3S
Molecular Weight406.30 g/mol
Exact Mass405.00
IUPAC Name[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
SMILESO=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1
InChIInChI=1S/C18H16BrNO3S/c19-14-6-7-16(23-18(21)13-4-2-1-3-5-13)15(12-14)17(24)20-8-10-22-11-9-20/h1-7,12H,8-11H2
InChIKeyACVFRZCDKFKNMU-UHFFFAOYSA-N
XLogP3.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.68
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

[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1330053
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate
CID 1329344
[2-bromo-4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1021107
[4-(2,4-difluorophenyl)-2-(morpholine-4-carbonyl)phenyl] benzoate
CID 45268223
[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
CID 799900
5-bromo-2-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzoic acid
CID 43084682
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate
CID 1123790
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate?
The IUPAC name of [4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate (CID 1127249) is [4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate?
The canonical SMILES for [4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate is O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1.
What is the InChIKey of [4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate?
The InChIKey is ACVFRZCDKFKNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3S/c19-14-6-7-16(23-18(21)13-4-2-1-3-5-13)15(12-14)17(24)20-8-10-22-11-9-20/h1-7,12H,8-11H2.
What are the key properties of [4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate?
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate has a molecular weight of 406.30 g/mol, XLogP of 3.68, 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] benzoate is sourced from PubChem (CID 1127249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).