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

C14H13Br2N3O2S — CID 18752310

IUPAC2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine
SMILESCS(=O)(=O)c1cccc(N/C(N)=N/c2cc(Br)ccc2Br)c1
InChIInChI=1S/C14H13Br2N3O2S/c1-22(20,21)11-4-2-3-10(8-11)18-14(17)19-13-7-9(15)5-6-12(13)16/h2-8H,1H3,(H3,17,18,19)
InChIKeyWFIQCZTXOROSTD-UHFFFAOYSA-N
MW447.15 g/mol
LogP3.67
Rot. Bonds3

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

2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine (PubChem CID 18752310) has the molecular formula C14H13Br2N3O2S and a molecular weight of 447.15 g/mol. Its IUPAC name is 2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine.

Molecular Properties

Compound Name2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine
PubChem CID18752310
Molecular FormulaC14H13Br2N3O2S
Molecular Weight447.15 g/mol
Exact Mass444.91
IUPAC Name2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine
SMILESCS(=O)(=O)c1cccc(N/C(N)=N/c2cc(Br)ccc2Br)c1
InChIInChI=1S/C14H13Br2N3O2S/c1-22(20,21)11-4-2-3-10(8-11)18-14(17)19-13-7-9(15)5-6-12(13)16/h2-8H,1H3,(H3,17,18,19)
InChIKeyWFIQCZTXOROSTD-UHFFFAOYSA-N
XLogP3.67
TPSA84.55 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 ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine?
The IUPAC name of 2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine (CID 18752310) is 2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine.
What is the SMILES notation for 2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine?
The canonical SMILES for 2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine is CS(=O)(=O)c1cccc(N/C(N)=N/c2cc(Br)ccc2Br)c1.
What is the InChIKey of 2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine?
The InChIKey is WFIQCZTXOROSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3O2S/c1-22(20,21)11-4-2-3-10(8-11)18-14(17)19-13-7-9(15)5-6-12(13)16/h2-8H,1H3,(H3,17,18,19).
What are the key properties of 2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine?
2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine has a molecular weight of 447.15 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine is sourced from PubChem (CID 18752310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).