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

C19H26IN3O2S — CID 111900094

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCc1cccc(C)c1.I
InChIInChI=1S/C19H25N3O2S.HI/c1-15-5-4-6-18(11-15)13-22-19(20-2)21-12-16-7-9-17(10-8-16)14-25(3,23)24;/h4-11H,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyVZLKVIWKDMGHOR-UHFFFAOYSA-N
MW487.41 g/mol
LogP3.02
Rot. Bonds6

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

2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111900094) has the molecular formula C19H26IN3O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111900094
Molecular FormulaC19H26IN3O2S
Molecular Weight487.41 g/mol
Exact Mass487.08
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCc1cccc(C)c1.I
InChIInChI=1S/C19H25N3O2S.HI/c1-15-5-4-6-18(11-15)13-22-19(20-2)21-12-16-7-9-17(10-8-16)14-25(3,23)24;/h4-11H,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyVZLKVIWKDMGHOR-UHFFFAOYSA-N
XLogP3.02
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
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'}

Analyze 2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900095
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111899600
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111901027
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900223
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899620
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111901051
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899664
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
CID 111386036
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127340

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111900094) is 2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCc1cccc(C)c1.I.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VZLKVIWKDMGHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.HI/c1-15-5-4-6-18(11-15)13-22-19(20-2)21-12-16-7-9-17(10-8-16)14-25(3,23)24;/h4-11H,12-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 487.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 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-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).