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

C24H23Cl2F3N4O2S — CID 90825862

IUPAC1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)N/C(=N/Cc1ccc(Cl)cc1)NOCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2F3N4O2S/c1-16(19-7-12-22(30-14-19)24(27,28)29)36(2,34)33-23(31-13-17-3-8-20(25)9-4-17)32-35-15-18-5-10-21(26)11-6-18/h3-12,14H,13,15H2,1-2H3,(H2,31,32,33,34)
InChIKeyBOAVLTYJSMZPLR-UHFFFAOYSA-N
MW559.44 g/mol
LogP5.64
Rot. Bonds7

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

1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine (PubChem CID 90825862) has the molecular formula C24H23Cl2F3N4O2S and a molecular weight of 559.44 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine
PubChem CID90825862
Molecular FormulaC24H23Cl2F3N4O2S
Molecular Weight559.44 g/mol
Exact Mass558.09
IUPAC Name1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)N/C(=N/Cc1ccc(Cl)cc1)NOCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2F3N4O2S/c1-16(19-7-12-22(30-14-19)24(27,28)29)36(2,34)33-23(31-13-17-3-8-20(25)9-4-17)32-35-15-18-5-10-21(26)11-6-18/h3-12,14H,13,15H2,1-2H3,(H2,31,32,33,34)
InChIKeyBOAVLTYJSMZPLR-UHFFFAOYSA-N
XLogP5.64
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine (CID 90825862) is 1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[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/Cc1ccc(Cl)cc1)NOCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine?
The InChIKey is BOAVLTYJSMZPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O2S/c1-16(19-7-12-22(30-14-19)24(27,28)29)36(2,34)33-23(31-13-17-3-8-20(25)9-4-17)32-35-15-18-5-10-21(26)11-6-18/h3-12,14H,13,15H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine?
1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine has a molecular weight of 559.44 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methyl]-3-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]guanidine is sourced from PubChem (CID 90825862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).