1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione

C23H28S — CID 54564764

IUPAC1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione
SMILESCCc1ccc(C(=S)C=Cc2cc(CC)c(CC)c(CC)c2)cc1
InChIInChI=1S/C23H28S/c1-5-17-9-12-21(13-10-17)23(24)14-11-18-15-19(6-2)22(8-4)20(7-3)16-18/h9-16H,5-8H2,1-4H3
InChIKeyZTAJHKJTMCKYAE-UHFFFAOYSA-N
MW336.54 g/mol
LogP6.37
Rot. Bonds7

About 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione

1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione (PubChem CID 54564764) has the molecular formula C23H28S and a molecular weight of 336.54 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione
PubChem CID54564764
Molecular FormulaC23H28S
Molecular Weight336.54 g/mol
Exact Mass336.19
IUPAC Name1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione
SMILESCCc1ccc(C(=S)C=Cc2cc(CC)c(CC)c(CC)c2)cc1
InChIInChI=1S/C23H28S/c1-5-17-9-12-21(13-10-17)23(24)14-11-18-15-19(6-2)22(8-4)20(7-3)16-18/h9-16H,5-8H2,1-4H3
InChIKeyZTAJHKJTMCKYAE-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-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-ethylphenyl)-3-phenylprop-2-ene-1-thione
CID 57190013
3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione
CID 54227661
3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile
CID 173373240
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione
CID 54485987
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione?
The IUPAC name of 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione (CID 54564764) is 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione?
The canonical SMILES for 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione is CCc1ccc(C(=S)C=Cc2cc(CC)c(CC)c(CC)c2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione?
The InChIKey is ZTAJHKJTMCKYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28S/c1-5-17-9-12-21(13-10-17)23(24)14-11-18-15-19(6-2)22(8-4)20(7-3)16-18/h9-16H,5-8H2,1-4H3.
What are the key properties of 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione?
1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione has a molecular weight of 336.54 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 54564764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).