3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione

C14H12F3NS2 — CID 143016019

IUPAC3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione
SMILESC=Cc1ccc(Cn2c(C)c(C(F)(F)F)sc2=S)cc1
InChIInChI=1S/C14H12F3NS2/c1-3-10-4-6-11(7-5-10)8-18-9(2)12(14(15,16)17)20-13(18)19/h3-7H,1,8H2,2H3
InChIKeyWJGSWGXSYNYQFZ-UHFFFAOYSA-N
MW315.39 g/mol
LogP5.30
Rot. Bonds3

About 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione

3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione (PubChem CID 143016019) has the molecular formula C14H12F3NS2 and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione
PubChem CID143016019
Molecular FormulaC14H12F3NS2
Molecular Weight315.39 g/mol
Exact Mass315.04
IUPAC Name3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione
SMILESC=Cc1ccc(Cn2c(C)c(C(F)(F)F)sc2=S)cc1
InChIInChI=1S/C14H12F3NS2/c1-3-10-4-6-11(7-5-10)8-18-9(2)12(14(15,16)17)20-13(18)19/h3-7H,1,8H2,2H3
InChIKeyWJGSWGXSYNYQFZ-UHFFFAOYSA-N
XLogP5.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione?
The IUPAC name of 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione (CID 143016019) is 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione is C=Cc1ccc(Cn2c(C)c(C(F)(F)F)sc2=S)cc1.
What is the InChIKey of 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione?
The InChIKey is WJGSWGXSYNYQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NS2/c1-3-10-4-6-11(7-5-10)8-18-9(2)12(14(15,16)17)20-13(18)19/h3-7H,1,8H2,2H3.
What are the key properties of 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione?
3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione has a molecular weight of 315.39 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 143016019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).