1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C20H28N4O2S — CID 111289095

IUPAC1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C20H28N4O2S/c1-16-5-7-18(8-6-16)14-24(4)20(21-2)23-13-17-9-11-19(12-10-17)15-27(25,26)22-3/h5-12,22H,13-15H2,1-4H3,(H,21,23)
InChIKeyXBKZMBVRGCJVQO-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.25
Rot. Bonds7

About 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111289095) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111289095
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C20H28N4O2S/c1-16-5-7-18(8-6-16)14-24(4)20(21-2)23-13-17-9-11-19(12-10-17)15-27(25,26)22-3/h5-12,22H,13-15H2,1-4H3,(H,21,23)
InChIKeyXBKZMBVRGCJVQO-UHFFFAOYSA-N
XLogP2.25
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.25
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'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111293629
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111271625
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111289121
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111305342
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111294507
1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109483468
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110913551
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462
1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 119132073
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111289095) is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is XBKZMBVRGCJVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-16-5-7-18(8-6-16)14-24(4)20(21-2)23-13-17-9-11-19(12-10-17)15-27(25,26)22-3/h5-12,22H,13-15H2,1-4H3,(H,21,23).
What are the key properties of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 388.54 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111289095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).