1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

C19H27IN4O2S — CID 110950525

IUPAC1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-20-19(23(4)15-17-8-6-5-7-9-17)21-14-16-10-12-18(13-11-16)26(24,25)22(2)3;/h5-13H,14-15H2,1-4H3,(H,20,21);1H
InChIKeyVCOJOBQBGLZMNT-UHFFFAOYSA-N
MW502.42 g/mol
LogP2.76
Rot. Bonds6

About 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 110950525) has the molecular formula C19H27IN4O2S and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID110950525
Molecular FormulaC19H27IN4O2S
Molecular Weight502.42 g/mol
Exact Mass502.09
IUPAC Name1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-20-19(23(4)15-17-8-6-5-7-9-17)21-14-16-10-12-18(13-11-16)26(24,25)22(2)3;/h5-13H,14-15H2,1-4H3,(H,20,21);1H
InChIKeyVCOJOBQBGLZMNT-UHFFFAOYSA-N
XLogP2.76
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110950418
1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
CID 110951840
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111289121
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134253
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
1-benzyl-3-[[3-(dimethylamino)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951993
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948075

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 110950525) is 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is VCOJOBQBGLZMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.HI/c1-20-19(23(4)15-17-8-6-5-7-9-17)21-14-16-10-12-18(13-11-16)26(24,25)22(2)3;/h5-13H,14-15H2,1-4H3,(H,20,21);1H.
What are the key properties of 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110950525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).