2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine

C16H26BrN3O2S2 — CID 111527747

IUPAC2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)Sc1ccc(Br)cc1)NCCS(C)(=O)=O
InChIInChI=1S/C16H26BrN3O2S2/c1-5-18-15(19-10-11-24(4,21)22)20-12-16(2,3)23-14-8-6-13(17)7-9-14/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyADJFFBXUAHLHOR-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.92
Rot. Bonds8

About 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine

2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111527747) has the molecular formula C16H26BrN3O2S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
PubChem CID111527747
Molecular FormulaC16H26BrN3O2S2
Molecular Weight436.44 g/mol
Exact Mass435.06
IUPAC Name2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)Sc1ccc(Br)cc1)NCCS(C)(=O)=O
InChIInChI=1S/C16H26BrN3O2S2/c1-5-18-15(19-10-11-24(4,21)22)20-12-16(2,3)23-14-8-6-13(17)7-9-14/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyADJFFBXUAHLHOR-UHFFFAOYSA-N
XLogP2.92
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111527736
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634906
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111660367
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111671498
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111527776
1-[2-(4-bromophenyl)sulfonylethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761911
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111581471
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine
CID 111117605
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide
CID 111821435

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine (CID 111527747) is 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine is CCN/C(=N\CC(C)(C)Sc1ccc(Br)cc1)NCCS(C)(=O)=O.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is ADJFFBXUAHLHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2S2/c1-5-18-15(19-10-11-24(4,21)22)20-12-16(2,3)23-14-8-6-13(17)7-9-14/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 436.44 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111527747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).