1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide

C21H29FIN3O2S2 — CID 111311375

IUPAC1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C21H28FN3O2S2.HI/c1-23-21(24-13-5-15-28-20-11-9-19(22)10-12-20)25-14-6-16-29(26,27)17-18-7-3-2-4-8-18;/h2-4,7-12H,5-6,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyYFKZYNWLFWICFL-UHFFFAOYSA-N
MW565.52 g/mol
LogP4.10
Rot. Bonds11

About 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111311375) has the molecular formula C21H29FIN3O2S2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111311375
Molecular FormulaC21H29FIN3O2S2
Molecular Weight565.52 g/mol
Exact Mass565.07
IUPAC Name1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C21H28FN3O2S2.HI/c1-23-21(24-13-5-15-28-20-11-9-19(22)10-12-20)25-14-6-16-29(26,27)17-18-7-3-2-4-8-18;/h2-4,7-12H,5-6,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyYFKZYNWLFWICFL-UHFFFAOYSA-N
XLogP4.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.52
LogP ≤ 54.10
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

1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine
CID 111372359
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111310808
1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111573718
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557271
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311150
1-(3-benzylsulfonylpropyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853713
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide (CID 111311375) is 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCSc1ccc(F)cc1)NCCCS(=O)(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is YFKZYNWLFWICFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S2.HI/c1-23-21(24-13-5-15-28-20-11-9-19(22)10-12-20)25-14-6-16-29(26,27)17-18-7-3-2-4-8-18;/h2-4,7-12H,5-6,13-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 565.52 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111311375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).