1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C20H22FIN4OS — CID 111981236

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccc(F)cc1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C20H21FN4OS.HI/c1-22-20(23-11-12-27-18-9-7-16(21)8-10-18)24-13-17-14-26-19(25-17)15-5-3-2-4-6-15;/h2-10,14H,11-13H2,1H3,(H2,22,23,24);1H
InChIKeyRFOQDNQPDLTQFY-UHFFFAOYSA-N
MW512.39 g/mol
LogP4.56
Rot. Bonds7

About 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111981236) has the molecular formula C20H22FIN4OS and a molecular weight of 512.39 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111981236
Molecular FormulaC20H22FIN4OS
Molecular Weight512.39 g/mol
Exact Mass512.05
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccc(F)cc1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C20H21FN4OS.HI/c1-22-20(23-11-12-27-18-9-7-16(21)8-10-18)24-13-17-14-26-19(25-17)15-5-3-2-4-6-15;/h2-10,14H,11-13H2,1H3,(H2,22,23,24);1H
InChIKeyRFOQDNQPDLTQFY-UHFFFAOYSA-N
XLogP4.56
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111590897
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552187
2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111553684
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551733
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980337
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553064
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362
1-[3-(diethylamino)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551809
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111981236) is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCSc1ccc(F)cc1)NCc1coc(-c2ccccc2)n1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is RFOQDNQPDLTQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS.HI/c1-22-20(23-11-12-27-18-9-7-16(21)8-10-18)24-13-17-14-26-19(25-17)15-5-3-2-4-6-15;/h2-10,14H,11-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111981236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).