1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine

C15H15Br2N3O2S — CID 22120133

IUPAC1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine
SMILESCN(/C(N)=N/c1cccc(S(C)(=O)=O)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C15H15Br2N3O2S/c1-20(14-8-10(16)6-7-13(14)17)15(18)19-11-4-3-5-12(9-11)23(2,21)22/h3-9H,1-2H3,(H2,18,19)
InChIKeyJGROOJLECVGESY-UHFFFAOYSA-N
MW461.18 g/mol
LogP3.70
Rot. Bonds3

About 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine

1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine (PubChem CID 22120133) has the molecular formula C15H15Br2N3O2S and a molecular weight of 461.18 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine
PubChem CID22120133
Molecular FormulaC15H15Br2N3O2S
Molecular Weight461.18 g/mol
Exact Mass458.93
IUPAC Name1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine
SMILESCN(/C(N)=N/c1cccc(S(C)(=O)=O)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C15H15Br2N3O2S/c1-20(14-8-10(16)6-7-13(14)17)15(18)19-11-4-3-5-12(9-11)23(2,21)22/h3-9H,1-2H3,(H2,18,19)
InChIKeyJGROOJLECVGESY-UHFFFAOYSA-N
XLogP3.70
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.18
LogP ≤ 53.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine?
The IUPAC name of 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine (CID 22120133) is 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine.
What is the SMILES notation for 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine?
The canonical SMILES for 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine is CN(/C(N)=N/c1cccc(S(C)(=O)=O)c1)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine?
The InChIKey is JGROOJLECVGESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N3O2S/c1-20(14-8-10(16)6-7-13(14)17)15(18)19-11-4-3-5-12(9-11)23(2,21)22/h3-9H,1-2H3,(H2,18,19).
What are the key properties of 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine?
1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine has a molecular weight of 461.18 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine is sourced from PubChem (CID 22120133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).