2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H28IN3OS — CID 111344812

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1ccc(COCc2ccccc2)cc1.I
InChIInChI=1S/C20H27N3OS.HI/c1-21-20(22-12-13-25-2)23-14-17-8-10-19(11-9-17)16-24-15-18-6-4-3-5-7-18;/h3-11H,12-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXOFRKTDIAXSMHL-UHFFFAOYSA-N
MW485.44 g/mol
LogP4.05
Rot. Bonds9

About 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111344812) has the molecular formula C20H28IN3OS and a molecular weight of 485.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111344812
Molecular FormulaC20H28IN3OS
Molecular Weight485.44 g/mol
Exact Mass485.10
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1ccc(COCc2ccccc2)cc1.I
InChIInChI=1S/C20H27N3OS.HI/c1-21-20(22-12-13-25-2)23-14-17-8-10-19(11-9-17)16-24-15-18-6-4-3-5-7-18;/h3-11H,12-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXOFRKTDIAXSMHL-UHFFFAOYSA-N
XLogP4.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111627168
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111346130
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111249404
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345421
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111181806
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651963
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111344324
1-butyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151109

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111344812) is 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCSC)NCc1ccc(COCc2ccccc2)cc1.I.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XOFRKTDIAXSMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.HI/c1-21-20(22-12-13-25-2)23-14-17-8-10-19(11-9-17)16-24-15-18-6-4-3-5-7-18;/h3-11H,12-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 485.44 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111344812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).