[3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate

C19H19F3N2OS — CID 90692401

IUPAC[3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate
SMILESC=Cc1ccccc1/N=C/SCc1nccc(OCC(F)(F)F)c1CC
InChIInChI=1S/C19H19F3N2OS/c1-3-14-7-5-6-8-16(14)24-13-26-11-17-15(4-2)18(9-10-23-17)25-12-19(20,21)22/h3,5-10,13H,1,4,11-12H2,2H3/b24-13+
InChIKeyHMHLBWHFDKPSAX-ZMOGYAJESA-N
MW380.44 g/mol
LogP5.82
Rot. Bonds8

About [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate

[3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate (PubChem CID 90692401) has the molecular formula C19H19F3N2OS and a molecular weight of 380.44 g/mol. Its IUPAC name is [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate.

Molecular Properties

Compound Name[3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate
PubChem CID90692401
Molecular FormulaC19H19F3N2OS
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name[3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate
SMILESC=Cc1ccccc1/N=C/SCc1nccc(OCC(F)(F)F)c1CC
InChIInChI=1S/C19H19F3N2OS/c1-3-14-7-5-6-8-16(14)24-13-26-11-17-15(4-2)18(9-10-23-17)25-12-19(20,21)22/h3,5-10,13H,1,4,11-12H2,2H3/b24-13+
InChIKeyHMHLBWHFDKPSAX-ZMOGYAJESA-N
XLogP5.82
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate?
The IUPAC name of [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate (CID 90692401) is [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate.
What is the SMILES notation for [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate?
The canonical SMILES for [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate is C=Cc1ccccc1/N=C/SCc1nccc(OCC(F)(F)F)c1CC.
What is the InChIKey of [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate?
The InChIKey is HMHLBWHFDKPSAX-ZMOGYAJESA-N. The full InChI is InChI=1S/C19H19F3N2OS/c1-3-14-7-5-6-8-16(14)24-13-26-11-17-15(4-2)18(9-10-23-17)25-12-19(20,21)22/h3,5-10,13H,1,4,11-12H2,2H3/b24-13+.
What are the key properties of [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate?
[3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate has a molecular weight of 380.44 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N-(2-ethenylphenyl)methanimidothioate is sourced from PubChem (CID 90692401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).