1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C16H27IN4O3S2 — CID 111833204

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCSCC1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C16H26N4O3S2.HI/c1-17-16(19-13-14-3-5-15(23-2)6-4-14)18-7-12-25(21,22)20-8-10-24-11-9-20;/h3-6H,7-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyHVBUUVJIWYIPJB-UHFFFAOYSA-N
MW514.46 g/mol
LogP1.36
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111833204) has the molecular formula C16H27IN4O3S2 and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111833204
Molecular FormulaC16H27IN4O3S2
Molecular Weight514.46 g/mol
Exact Mass514.06
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCSCC1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C16H26N4O3S2.HI/c1-17-16(19-13-14-3-5-15(23-2)6-4-14)18-7-12-25(21,22)20-8-10-24-11-9-20;/h3-6H,7-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyHVBUUVJIWYIPJB-UHFFFAOYSA-N
XLogP1.36
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111546160
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833123
1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573708
2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111833359
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833186
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111169293
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982546
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982547
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111184041
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111833204) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)N1CCSCC1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is HVBUUVJIWYIPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S2.HI/c1-17-16(19-13-14-3-5-15(23-2)6-4-14)18-7-12-25(21,22)20-8-10-24-11-9-20;/h3-6H,7-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 514.46 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111833204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).