2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine

C13H17F3N4O2S — CID 90949443

IUPAC2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine
SMILESC=CCONC(N)=NS(C)(=O)=C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H17F3N4O2S/c1-4-7-22-19-12(17)20-23(3,21)9(2)10-5-6-11(18-8-10)13(14,15)16/h4-6,8H,1,7H2,2-3H3,(H3,17,19,20,21)
InChIKeyOOYNOLXHLUANPH-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.49
Rot. Bonds5

About 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine

2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine (PubChem CID 90949443) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine.

Molecular Properties

Compound Name2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine
PubChem CID90949443
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine
SMILESC=CCONC(N)=NS(C)(=O)=C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H17F3N4O2S/c1-4-7-22-19-12(17)20-23(3,21)9(2)10-5-6-11(18-8-10)13(14,15)16/h4-6,8H,1,7H2,2-3H3,(H3,17,19,20,21)
InChIKeyOOYNOLXHLUANPH-UHFFFAOYSA-N
XLogP1.49
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine?
The IUPAC name of 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine (CID 90949443) is 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine.
What is the SMILES notation for 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine?
The canonical SMILES for 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine is C=CCONC(N)=NS(C)(=O)=C(C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine?
The InChIKey is OOYNOLXHLUANPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c1-4-7-22-19-12(17)20-23(3,21)9(2)10-5-6-11(18-8-10)13(14,15)16/h4-6,8H,1,7H2,2-3H3,(H3,17,19,20,21).
What are the key properties of 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine?
2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine has a molecular weight of 350.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1-prop-2-enoxyguanidine is sourced from PubChem (CID 90949443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).