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

C20H19NO3S — CID 1100725

IUPAC[4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C20H19NO3S/c22-19(11-6-16-4-2-1-3-5-16)24-18-9-7-17(8-10-18)20(25)21-12-14-23-15-13-21/h1-11H,12-15H2/b11-6+
InChIKeyMCZKHHQZYRGRIZ-IZZDOVSWSA-N
MW353.44 g/mol
LogP3.31
Rot. Bonds4

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

[4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 1100725) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate
PubChem CID1100725
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name[4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C20H19NO3S/c22-19(11-6-16-4-2-1-3-5-16)24-18-9-7-17(8-10-18)20(25)21-12-14-23-15-13-21/h1-11H,12-15H2/b11-6+
InChIKeyMCZKHHQZYRGRIZ-IZZDOVSWSA-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'}

Analyze [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(3-Piperidin-1-ylpropoxy)phenyl]methyl]morpholine
CID 9880039
4-(Morpholin-4-ylcarbonothioyl)phenyl 4-methylbenzoate
CID 684438
4-(Morpholin-4-ylcarbonothioyl)phenyl 4-fluorobenzoate
CID 802474
4-(Morpholin-4-ylcarbonothioyl)phenyl 2-fluorobenzoate
CID 804511
4-(4-Morpholinylcarbothioyl)phenyl 3-chlorobenzoate
CID 1021093
Benzoic acid 2-methoxy-5-(morpholine-4-carbothioyl)-phenyl ester
CID 1127228
3-Phenyl-acrylic acid 2-(morpholine-4-carbothioyl)-phenyl ester
CID 1142407
3-(4-Morpholinylcarbothioyl)phenyl 3-phenylacrylate
CID 1514690
4-[3-[4-(Piperidin-1-ylmethyl)phenoxy]propyl]morpholine
CID 9901568
1-[[4-(2-Piperidin-1-ylethoxy)phenyl]methyl]piperidine
CID 9926445
Diethyl-[2-(4-piperidin-1-ylmethyl-phenoxy)-ethyl]-amine
CID 11808427
4-(4-Morpholinylcarbothioyl)phenyl 3-(2-furyl)acrylate
CID 816391

Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate (CID 1100725) is [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc(C(=S)N2CCOCC2)cc1.
What is the InChIKey of [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is MCZKHHQZYRGRIZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H19NO3S/c22-19(11-6-16-4-2-1-3-5-16)24-18-9-7-17(8-10-18)20(25)21-12-14-23-15-13-21/h1-11H,12-15H2/b11-6+.
What are the key properties of [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate?
[4-(morpholine-4-carbothioyl)phenyl] (E)-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 [4-(morpholine-4-carbothioyl)phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 1100725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).