3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione

C20H22S — CID 54485987

IUPAC3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione
SMILESCCCc1cc(CC)ccc1C=CC(=S)c1ccccc1
InChIInChI=1S/C20H22S/c1-3-8-19-15-16(4-2)11-12-17(19)13-14-20(21)18-9-6-5-7-10-18/h5-7,9-15H,3-4,8H2,1-2H3
InChIKeyXSIISSKEOSVMNG-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.63
Rot. Bonds6

About 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione

3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione (PubChem CID 54485987) has the molecular formula C20H22S and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione
PubChem CID54485987
Molecular FormulaC20H22S
Molecular Weight294.46 g/mol
Exact Mass294.14
IUPAC Name3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione
SMILESCCCc1cc(CC)ccc1C=CC(=S)c1ccccc1
InChIInChI=1S/C20H22S/c1-3-8-19-15-16(4-2)11-12-17(19)13-14-20(21)18-9-6-5-7-10-18/h5-7,9-15H,3-4,8H2,1-2H3
InChIKeyXSIISSKEOSVMNG-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione?
The IUPAC name of 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione (CID 54485987) is 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione?
The canonical SMILES for 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione is CCCc1cc(CC)ccc1C=CC(=S)c1ccccc1.
What is the InChIKey of 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione?
The InChIKey is XSIISSKEOSVMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22S/c1-3-8-19-15-16(4-2)11-12-17(19)13-14-20(21)18-9-6-5-7-10-18/h5-7,9-15H,3-4,8H2,1-2H3.
What are the key properties of 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione?
3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione has a molecular weight of 294.46 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 54485987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).