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

C14H13Br2N3O2S — CID 174365963

IUPAC1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(S(C)(=O)=O)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C14H13Br2N3O2S/c1-22(20,21)11-4-2-3-10(8-11)19(14(17)18)13-7-9(15)5-6-12(13)16/h2-8H,1H3,(H3,17,18)
InChIKeySCUZLLFEEYCBHB-UHFFFAOYSA-N
MW447.15 g/mol
LogP3.65
Rot. Bonds3

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

1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine (PubChem CID 174365963) has the molecular formula C14H13Br2N3O2S and a molecular weight of 447.15 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine
PubChem CID174365963
Molecular FormulaC14H13Br2N3O2S
Molecular Weight447.15 g/mol
Exact Mass444.91
IUPAC Name1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(S(C)(=O)=O)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C14H13Br2N3O2S/c1-22(20,21)11-4-2-3-10(8-11)19(14(17)18)13-7-9(15)5-6-12(13)16/h2-8H,1H3,(H3,17,18)
InChIKeySCUZLLFEEYCBHB-UHFFFAOYSA-N
XLogP3.65
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.15
LogP ≤ 53.65
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-[2-Bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
CID 174396174
2-(2,5-Dibromophenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine
CID 10623195
2-(2,5-Dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine
CID 10623868
2-(2,5-Dibromophenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 10788689
2-(2,5-Dibromophenyl)-1-(3-methylsulfanylphenyl)guanidine
CID 17889528
1-(2,5-Dibromophenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
CID 17889539
2-(2,5-Dibromophenyl)-1-(3-methylsulfinylphenyl)guanidine
CID 18752105
2-(2,5-Dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine
CID 18752310
1-(2,5-Dibromophenyl)-1-methyl-2-(3-methylsulfinylphenyl)guanidine
CID 22120119
1-(2,5-Dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine
CID 22120133
2-(2,5-Dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride
CID 22121784
2-(2,5-Dibromophenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine;hydrochloride
CID 22121788

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine?
The IUPAC name of 1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine (CID 174365963) is 1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine.
What is the SMILES notation for 1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine?
The canonical SMILES for 1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine is [H]/N=C(\N)N(c1cccc(S(C)(=O)=O)c1)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine?
The InChIKey is SCUZLLFEEYCBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3O2S/c1-22(20,21)11-4-2-3-10(8-11)19(14(17)18)13-7-9(15)5-6-12(13)16/h2-8H,1H3,(H3,17,18).
What are the key properties of 1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine?
1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine has a molecular weight of 447.15 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine is sourced from PubChem (CID 174365963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).