3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione

C21H23NO2S — CID 86742248

IUPAC3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione
SMILESCOc1ccc(C(=CC(=S)N2CCOCC2)c2ccccc2)cc1C
InChIInChI=1S/C21H23NO2S/c1-16-14-18(8-9-20(16)23-2)19(17-6-4-3-5-7-17)15-21(25)22-10-12-24-13-11-22/h3-9,14-15H,10-13H2,1-2H3
InChIKeySTNFKSYAICQHGG-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.09
Rot. Bonds4

About 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione

3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione (PubChem CID 86742248) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione
PubChem CID86742248
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione
SMILESCOc1ccc(C(=CC(=S)N2CCOCC2)c2ccccc2)cc1C
InChIInChI=1S/C21H23NO2S/c1-16-14-18(8-9-20(16)23-2)19(17-6-4-3-5-7-17)15-21(25)22-10-12-24-13-11-22/h3-9,14-15H,10-13H2,1-2H3
InChIKeySTNFKSYAICQHGG-UHFFFAOYSA-N
XLogP4.09
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione 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

1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea
CID 54348483
(E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal
CID 102076702
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
N-(4-methoxy-3-methylphenyl)morpholine-4-carboxamide
CID 47322511
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
1,2-dimethoxy-4-[(E)-1-phenylprop-1-enyl]benzene
CID 59021042
3-[6-(2-chlorophenoxy)-3-pyridinyl]-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 54229760
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione
CID 110182583
morpholin-4-yl-(2,4,5-trimethoxyphenyl)methanethione
CID 975910
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione?
The IUPAC name of 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione (CID 86742248) is 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione.
What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione?
The canonical SMILES for 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione is COc1ccc(C(=CC(=S)N2CCOCC2)c2ccccc2)cc1C.
What is the InChIKey of 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione?
The InChIKey is STNFKSYAICQHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-16-14-18(8-9-20(16)23-2)19(17-6-4-3-5-7-17)15-21(25)22-10-12-24-13-11-22/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione?
3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione has a molecular weight of 353.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione is sourced from PubChem (CID 86742248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).