1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C13H22IN3O2S — CID 110950925

IUPAC1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-14-13(15-9-10-19(3,17)18)16(2)11-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3,(H,14,15);1H
InChIKeyYIZZHPAJGZOCJT-UHFFFAOYSA-N
MW411.31 g/mol
LogP1.36
Rot. Bonds5

About 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 110950925) has the molecular formula C13H22IN3O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID110950925
Molecular FormulaC13H22IN3O2S
Molecular Weight411.31 g/mol
Exact Mass411.05
IUPAC Name1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-14-13(15-9-10-19(3,17)18)16(2)11-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3,(H,14,15);1H
InChIKeyYIZZHPAJGZOCJT-UHFFFAOYSA-N
XLogP1.36
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 51.36
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-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
3-[2-(benzenesulfonyl)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299600
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 110950925) is 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is C/N=C(\NCCS(C)(=O)=O)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is YIZZHPAJGZOCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.HI/c1-14-13(15-9-10-19(3,17)18)16(2)11-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3,(H,14,15);1H.
What are the key properties of 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 411.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110950925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).