2-benzyl-1,3-diphenylprop-2-ene-1-thione

C22H18S — CID 90833647

IUPAC2-benzyl-1,3-diphenylprop-2-ene-1-thione
SMILESS=C(C(=Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H18S/c23-22(20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-16H,17H2
InChIKeyWJHZJHLCTVXJNS-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.73
Rot. Bonds5

About 2-benzyl-1,3-diphenylprop-2-ene-1-thione

2-benzyl-1,3-diphenylprop-2-ene-1-thione (PubChem CID 90833647) has the molecular formula C22H18S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-benzyl-1,3-diphenylprop-2-ene-1-thione.

Molecular Properties

Compound Name2-benzyl-1,3-diphenylprop-2-ene-1-thione
PubChem CID90833647
Molecular FormulaC22H18S
Molecular Weight314.45 g/mol
Exact Mass314.11
IUPAC Name2-benzyl-1,3-diphenylprop-2-ene-1-thione
SMILESS=C(C(=Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H18S/c23-22(20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-16H,17H2
InChIKeyWJHZJHLCTVXJNS-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.73
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 2-benzyl-1,3-diphenylprop-2-ene-1-thione?
The IUPAC name of 2-benzyl-1,3-diphenylprop-2-ene-1-thione (CID 90833647) is 2-benzyl-1,3-diphenylprop-2-ene-1-thione.
What is the SMILES notation for 2-benzyl-1,3-diphenylprop-2-ene-1-thione?
The canonical SMILES for 2-benzyl-1,3-diphenylprop-2-ene-1-thione is S=C(C(=Cc1ccccc1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzyl-1,3-diphenylprop-2-ene-1-thione?
The InChIKey is WJHZJHLCTVXJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S/c23-22(20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-16H,17H2.
What are the key properties of 2-benzyl-1,3-diphenylprop-2-ene-1-thione?
2-benzyl-1,3-diphenylprop-2-ene-1-thione has a molecular weight of 314.45 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-diphenylprop-2-ene-1-thione is sourced from PubChem (CID 90833647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).