1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine

C17H18ClF3N4O2S — CID 91473421

IUPAC1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)N=C(N)NOCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF3N4O2S/c1-11(13-5-8-15(23-9-13)17(19,20)21)28(2,26)25-16(22)24-27-10-12-3-6-14(18)7-4-12/h3-9H,10H2,1-2H3,(H3,22,24,25,26)
InChIKeyKTFSYFYHNCSHFL-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.16
Rot. Bonds5

About 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine

1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine (PubChem CID 91473421) has the molecular formula C17H18ClF3N4O2S and a molecular weight of 434.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine
PubChem CID91473421
Molecular FormulaC17H18ClF3N4O2S
Molecular Weight434.87 g/mol
Exact Mass434.08
IUPAC Name1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)N=C(N)NOCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF3N4O2S/c1-11(13-5-8-15(23-9-13)17(19,20)21)28(2,26)25-16(22)24-27-10-12-3-6-14(18)7-4-12/h3-9H,10H2,1-2H3,(H3,22,24,25,26)
InChIKeyKTFSYFYHNCSHFL-UHFFFAOYSA-N
XLogP3.16
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-[(E)-C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096129
1-[(4-Chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]guanidine
CID 57853458
2-[(4-Chlorophenyl)methoxy]-1-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfanylidene]guanidine
CID 57853480
1-[Methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfanylidene]-2-(2-phenylethoxy)guanidine
CID 57853508
N-[4-chloro-2-[(E)-C-ethyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021123
N-[4-chloro-2-[C-ethyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 72491690
2-[(4-Chlorophenyl)methoxy]-1-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfanylidene]guanidine
CID 76643816
(R)-N-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-(4-chloro-3,5-difluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87186377
2-[(4-Chlorophenyl)methoxy]-1-[methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]guanidine
CID 87249405
1-[(4-Chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]guanidine
CID 90825862
N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90943372
2-[Methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1-prop-2-enoxyguanidine
CID 90949443

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine (CID 91473421) is 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine is CC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)N=C(N)NOCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine?
The InChIKey is KTFSYFYHNCSHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2S/c1-11(13-5-8-15(23-9-13)17(19,20)21)28(2,26)25-16(22)24-27-10-12-3-6-14(18)7-4-12/h3-9H,10H2,1-2H3,(H3,22,24,25,26).
What are the key properties of 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine?
1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine has a molecular weight of 434.87 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine is sourced from PubChem (CID 91473421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).