1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C15H24FIN4O3S — CID 111876852

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCOCC1)NCc1cccc(F)c1.I
InChIInChI=1S/C15H23FN4O3S.HI/c1-17-15(19-12-13-3-2-4-14(16)11-13)18-5-10-24(21,22)20-6-8-23-9-7-20;/h2-4,11H,5-10,12H2,1H3,(H2,17,18,19);1H
InChIKeySUYAIKZRWPGJHB-UHFFFAOYSA-N
MW486.35 g/mol
LogP0.77
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111876852) has the molecular formula C15H24FIN4O3S and a molecular weight of 486.35 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111876852
Molecular FormulaC15H24FIN4O3S
Molecular Weight486.35 g/mol
Exact Mass486.06
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCOCC1)NCc1cccc(F)c1.I
InChIInChI=1S/C15H23FN4O3S.HI/c1-17-15(19-12-13-3-2-4-14(16)11-13)18-5-10-24(21,22)20-6-8-23-9-7-20;/h2-4,11H,5-10,12H2,1H3,(H2,17,18,19);1H
InChIKeySUYAIKZRWPGJHB-UHFFFAOYSA-N
XLogP0.77
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111902403
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111396108
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111546160
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230502
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111876852) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)N1CCOCC1)NCc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is SUYAIKZRWPGJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O3S.HI/c1-17-15(19-12-13-3-2-4-14(16)11-13)18-5-10-24(21,22)20-6-8-23-9-7-20;/h2-4,11H,5-10,12H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 486.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111876852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).