3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione

C17H16S — CID 54559860

IUPAC3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione
SMILESCc1ccc(C=CC(=S)c2ccccc2)cc1C
InChIInChI=1S/C17H16S/c1-13-8-9-15(12-14(13)2)10-11-17(18)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyZPTURTVVQHSNPD-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.73
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione

3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione (PubChem CID 54559860) has the molecular formula C17H16S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione
PubChem CID54559860
Molecular FormulaC17H16S
Molecular Weight252.38 g/mol
Exact Mass252.10
IUPAC Name3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione
SMILESCc1ccc(C=CC(=S)c2ccccc2)cc1C
InChIInChI=1S/C17H16S/c1-13-8-9-15(12-14(13)2)10-11-17(18)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyZPTURTVVQHSNPD-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.73
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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Related Compounds

3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione
CID 54161811
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 57146886
1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione
CID 57190013
N-[3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]phenyl]acetamide
CID 52643191
4-but-1-enyl-1,2-dimethylbenzene
CID 54516988
2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 91422896
(E)-3-(3,4-dimethylphenyl)prop-2-en-1-ol
CID 21017863
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal
CID 131473075
4-[(E)-but-1-enyl]-1,2-dimethylbenzene;methanamine
CID 144895148
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
CID 54434109

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione (CID 54559860) is 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione is Cc1ccc(C=CC(=S)c2ccccc2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione?
The InChIKey is ZPTURTVVQHSNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S/c1-13-8-9-15(12-14(13)2)10-11-17(18)16-6-4-3-5-7-16/h3-12H,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione?
3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione has a molecular weight of 252.38 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 54559860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).