[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate

C15H15F3N2OS — CID 156650219

IUPAC[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate
SMILESC=CN(C)/C(=N\C)S/C=C/C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2OS/c1-4-20(3)14(19-2)22-9-8-13(21)11-6-5-7-12(10-11)15(16,17)18/h4-10H,1H2,2-3H3/b9-8+,19-14+
InChIKeyQQBLFGRUEGMVNW-ZMYBKAFPSA-N
MW328.36 g/mol
LogP4.20
Rot. Bonds4

About [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate

[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate (PubChem CID 156650219) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate
PubChem CID156650219
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC Name[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate
SMILESC=CN(C)/C(=N\C)S/C=C/C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2OS/c1-4-20(3)14(19-2)22-9-8-13(21)11-6-5-7-12(10-11)15(16,17)18/h4-10H,1H2,2-3H3/b9-8+,19-14+
InChIKeyQQBLFGRUEGMVNW-ZMYBKAFPSA-N
XLogP4.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate?
The IUPAC name of [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate (CID 156650219) is [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate?
The canonical SMILES for [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate is C=CN(C)/C(=N\C)S/C=C/C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate?
The InChIKey is QQBLFGRUEGMVNW-ZMYBKAFPSA-N. The full InChI is InChI=1S/C15H15F3N2OS/c1-4-20(3)14(19-2)22-9-8-13(21)11-6-5-7-12(10-11)15(16,17)18/h4-10H,1H2,2-3H3/b9-8+,19-14+.
What are the key properties of [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate?
[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate has a molecular weight of 328.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl] N-ethenyl-N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 156650219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).