2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C17H23IN4O2S — CID 111899600

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCc1cccc(C)c1.I
InChIInChI=1S/C17H22N4O2S.HI/c1-13-4-3-5-15(10-13)12-21-17(19-2)20-11-14-6-8-16(9-7-14)24(18,22)23;/h3-10H,11-12H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeyLJVWJUQLDGEQCX-UHFFFAOYSA-N
MW474.37 g/mol
LogP2.13
Rot. Bonds5

About 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111899600) has the molecular formula C17H23IN4O2S and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111899600
Molecular FormulaC17H23IN4O2S
Molecular Weight474.37 g/mol
Exact Mass474.06
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCc1cccc(C)c1.I
InChIInChI=1S/C17H22N4O2S.HI/c1-13-4-3-5-15(10-13)12-21-17(19-2)20-11-14-6-8-16(9-7-14)24(18,22)23;/h3-10H,11-12H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeyLJVWJUQLDGEQCX-UHFFFAOYSA-N
XLogP2.13
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 52.13
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

2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111901027
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111900094
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111249559
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900095
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111937823
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111200889
N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872802
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899620
N'-[(3-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108984696
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111901051
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899664

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111899600) is 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCc1cccc(C)c1.I.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LJVWJUQLDGEQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.HI/c1-13-4-3-5-15(10-13)12-21-17(19-2)20-11-14-6-8-16(9-7-14)24(18,22)23;/h3-10H,11-12H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 474.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).