1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

C17H29IN4O2S — CID 111961234

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NC1CC1C.I
InChIInChI=1S/C17H28N4O2S.HI/c1-12-10-14(12)20-16(18-5)19-11-13-8-6-7-9-15(13)24(22,23)21-17(2,3)4;/h6-9,12,14,21H,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyZOXZWULFZJGHQL-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.45
Rot. Bonds5

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111961234) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111961234
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NC1CC1C.I
InChIInChI=1S/C17H28N4O2S.HI/c1-12-10-14(12)20-16(18-5)19-11-13-8-6-7-9-15(13)24(22,23)21-17(2,3)4;/h6-9,12,14,21H,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyZOXZWULFZJGHQL-UHFFFAOYSA-N
XLogP2.45
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141924
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228356
N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153838
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111960956
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899911
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161384
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200053
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260049
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961029
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111625845

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111961234) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NC1CC1C.I.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is ZOXZWULFZJGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-12-10-14(12)20-16(18-5)19-11-13-8-6-7-9-15(13)24(22,23)21-17(2,3)4;/h6-9,12,14,21H,10-11H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111961234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).