[2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate

C20H19NO3S — CID 1142404

IUPAC[2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccccc1C(=S)N1CCOCC1
InChIInChI=1S/C20H19NO3S/c22-19(11-10-16-6-2-1-3-7-16)24-18-9-5-4-8-17(18)20(25)21-12-14-23-15-13-21/h1-11H,12-15H2
InChIKeyTZNZOCSUHANAKY-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.31
Rot. Bonds4

About [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate

[2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate (PubChem CID 1142404) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate
PubChem CID1142404
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name[2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccccc1C(=S)N1CCOCC1
InChIInChI=1S/C20H19NO3S/c22-19(11-10-16-6-2-1-3-7-16)24-18-9-5-4-8-17(18)20(25)21-12-14-23-15-13-21/h1-11H,12-15H2
InChIKeyTZNZOCSUHANAKY-UHFFFAOYSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
[2-(piperidine-1-carbonyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4239004
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1127249
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963
(E)-N-(morpholin-4-ylcarbamothioyl)-3-phenylprop-2-enamide
CID 31196599
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
[2-(morpholine-4-carbonyl)phenyl] N,N-dimethylcarbamate
CID 122368109

Frequently Asked Questions

What is the IUPAC name of [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate (CID 1142404) is [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1ccccc1C(=S)N1CCOCC1.
What is the InChIKey of [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate?
The InChIKey is TZNZOCSUHANAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c22-19(11-10-16-6-2-1-3-7-16)24-18-9-5-4-8-17(18)20(25)21-12-14-23-15-13-21/h1-11H,12-15H2.
What are the key properties of [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate?
[2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate has a molecular weight of 353.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 1142404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).