1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H29IN4O2S — CID 111038025

IUPAC1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2CS(=O)(=O)NC(C)C)cc1C.I
InChIInChI=1S/C20H28N4O2S.HI/c1-14(2)24-27(25,26)13-18-8-6-5-7-17(18)12-22-20(21)23-19-10-9-15(3)16(4)11-19;/h5-11,14,24H,12-13H2,1-4H3,(H3,21,22,23);1H
InChIKeyFRISPHNYVOPZHP-UHFFFAOYSA-N
MW516.45 g/mol
LogP3.68
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111038025) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111038025
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC Name1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2CS(=O)(=O)NC(C)C)cc1C.I
InChIInChI=1S/C20H28N4O2S.HI/c1-14(2)24-27(25,26)13-18-8-6-5-7-17(18)12-22-20(21)23-19-10-9-15(3)16(4)11-19;/h5-11,14,24H,12-13H2,1-4H3,(H3,21,22,23);1H
InChIKeyFRISPHNYVOPZHP-UHFFFAOYSA-N
XLogP3.68
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 53.68
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-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111038026
1-(3,4-dimethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052599
1-(3,4-dimethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037871
1,1,3,3-tetramethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038051
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111824004
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799731
1-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225594
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959
1-ethyl-3-propan-2-yl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111126511

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111038025) is 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccccc2CS(=O)(=O)NC(C)C)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FRISPHNYVOPZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-14(2)24-27(25,26)13-18-8-6-5-7-17(18)12-22-20(21)23-19-10-9-15(3)16(4)11-19;/h5-11,14,24H,12-13H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111038025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).