2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide

C18H17FN4OS — CID 123209301

IUPAC2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide
SMILESC/N=C(\N)c1cccc(OCc2nc(-c3ccc(C)cc3)ns2)c1F
InChIInChI=1S/C18H17FN4OS/c1-11-6-8-12(9-7-11)18-22-15(25-23-18)10-24-14-5-3-4-13(16(14)19)17(20)21-2/h3-9H,10H2,1-2H3,(H2,20,21)
InChIKeyQHGGEXJKZGGNLP-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.57
Rot. Bonds5

About 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide

2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide (PubChem CID 123209301) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide
PubChem CID123209301
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide
SMILESC/N=C(\N)c1cccc(OCc2nc(-c3ccc(C)cc3)ns2)c1F
InChIInChI=1S/C18H17FN4OS/c1-11-6-8-12(9-7-11)18-22-15(25-23-18)10-24-14-5-3-4-13(16(14)19)17(20)21-2/h3-9H,10H2,1-2H3,(H2,20,21)
InChIKeyQHGGEXJKZGGNLP-UHFFFAOYSA-N
XLogP3.57
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide (CID 123209301) is 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide is C/N=C(\N)c1cccc(OCc2nc(-c3ccc(C)cc3)ns2)c1F.
What is the InChIKey of 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide?
The InChIKey is QHGGEXJKZGGNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-11-6-8-12(9-7-11)18-22-15(25-23-18)10-24-14-5-3-4-13(16(14)19)17(20)21-2/h3-9H,10H2,1-2H3,(H2,20,21).
What are the key properties of 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide?
2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide has a molecular weight of 356.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 123209301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).