2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione

C18H24N2O3S — CID 51682770

IUPAC2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione
SMILESCOc1ccc(C(=CN2CCOCC2)C(=S)N2CCOCC2)cc1
InChIInChI=1S/C18H24N2O3S/c1-21-16-4-2-15(3-5-16)17(14-19-6-10-22-11-7-19)18(24)20-8-12-23-13-9-20/h2-5,14H,6-13H2,1H3
InChIKeyOBOWGYKMGRGDJE-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.03
Rot. Bonds4

About 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione

2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione (PubChem CID 51682770) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione
PubChem CID51682770
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione
SMILESCOc1ccc(C(=CN2CCOCC2)C(=S)N2CCOCC2)cc1
InChIInChI=1S/C18H24N2O3S/c1-21-16-4-2-15(3-5-16)17(14-19-6-10-22-11-7-19)18(24)20-8-12-23-13-9-20/h2-5,14H,6-13H2,1H3
InChIKeyOBOWGYKMGRGDJE-UHFFFAOYSA-N
XLogP2.03
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-methylphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione
CID 87662755
(Z)-2-(4-methylsulfanylphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione
CID 87663127
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
(4-methoxyphenyl) morpholine-4-carbodithioate
CID 23907737
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
2-[4-(4-methoxyphenyl)phenyl]-1-morpholin-4-ylethanethione
CID 7341191
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
4-[(E)-3-(4-methoxyphenyl)but-2-enyl]morpholine;hydrochloride
CID 57390385
1-(4-methoxyphenyl)-2-morpholin-4-yl-2-phenylethanone
CID 644374
ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate
CID 13438836
N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide
CID 10548842
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione?
The IUPAC name of 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione (CID 51682770) is 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione.
What is the SMILES notation for 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione?
The canonical SMILES for 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione is COc1ccc(C(=CN2CCOCC2)C(=S)N2CCOCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione?
The InChIKey is OBOWGYKMGRGDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-21-16-4-2-15(3-5-16)17(14-19-6-10-22-11-7-19)18(24)20-8-12-23-13-9-20/h2-5,14H,6-13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione?
2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione has a molecular weight of 348.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione is sourced from PubChem (CID 51682770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).