1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C16H29IN4O2S2 — CID 111609855

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCC(C)(C)SC.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-16(2,23-4)13-19-15(17-3)18-10-11-24(21,22)20-12-14-8-6-5-7-9-14;/h5-9,20H,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyCIPHAXAJSYWIQP-UHFFFAOYSA-N
MW500.47 g/mol
LogP2.03
Rot. Bonds9

About 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111609855) has the molecular formula C16H29IN4O2S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111609855
Molecular FormulaC16H29IN4O2S2
Molecular Weight500.47 g/mol
Exact Mass500.08
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCC(C)(C)SC.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-16(2,23-4)13-19-15(17-3)18-10-11-24(21,22)20-12-14-8-6-5-7-9-14;/h5-9,20H,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyCIPHAXAJSYWIQP-UHFFFAOYSA-N
XLogP2.03
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
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-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610620
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417480
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938900
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111579771
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353681
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394898
1-[2-(benzylsulfamoyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224583
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610729

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111609855) is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCC(C)(C)SC.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is CIPHAXAJSYWIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S2.HI/c1-16(2,23-4)13-19-15(17-3)18-10-11-24(21,22)20-12-14-8-6-5-7-9-14;/h5-9,20H,10-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111609855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).