1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C19H25FIN3OS — CID 111766958

IUPAC1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1F)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C19H24FN3OS.HI/c1-21-19(22-12-11-17-9-5-6-10-18(17)20)23-13-14-25(24)15-16-7-3-2-4-8-16;/h2-10H,11-15H2,1H3,(H2,21,22,23);1H
InChIKeyMFDYRIVRDJWQEQ-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.10
Rot. Bonds8

About 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111766958) has the molecular formula C19H25FIN3OS and a molecular weight of 489.40 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111766958
Molecular FormulaC19H25FIN3OS
Molecular Weight489.40 g/mol
Exact Mass489.07
IUPAC Name1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1F)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C19H24FN3OS.HI/c1-21-19(22-12-11-17-9-5-6-10-18(17)20)23-13-14-25(24)15-16-7-3-2-4-8-16;/h2-10H,11-15H2,1H3,(H2,21,22,23);1H
InChIKeyMFDYRIVRDJWQEQ-UHFFFAOYSA-N
XLogP3.10
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzylsulfinylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111763544
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111762563
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766631
1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111760719
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111965030
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111361148

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111766958) is 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccccc1F)NCCS(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MFDYRIVRDJWQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3OS.HI/c1-21-19(22-12-11-17-9-5-6-10-18(17)20)23-13-14-25(24)15-16-7-3-2-4-8-16;/h2-10H,11-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111766958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).