2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine

C17H20BrN3OS — CID 111809596

IUPAC2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3OS/c1-12(23-14-9-7-13(18)8-10-14)11-20-17(19)21-15-5-3-4-6-16(15)22-2/h3-10,12H,11H2,1-2H3,(H3,19,20,21)
InChIKeyGSQCSFWYNMOBNM-UHFFFAOYSA-N
MW394.34 g/mol
LogP4.37
Rot. Bonds6

About 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine

2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine (PubChem CID 111809596) has the molecular formula C17H20BrN3OS and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine
PubChem CID111809596
Molecular FormulaC17H20BrN3OS
Molecular Weight394.34 g/mol
Exact Mass393.05
IUPAC Name2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3OS/c1-12(23-14-9-7-13(18)8-10-14)11-20-17(19)21-15-5-3-4-6-16(15)22-2/h3-10,12H,11H2,1-2H3,(H3,19,20,21)
InChIKeyGSQCSFWYNMOBNM-UHFFFAOYSA-N
XLogP4.37
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.37
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-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine
CID 111820248
1-(2,5-dimethoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111820249
2-[2-(2-bromophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111752766
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
2-[2-(4-fluorophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111820314
3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076842
2-(2-ethylhexyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111022489
1-(2-methoxyphenyl)-2-prop-2-ynylguanidine
CID 111031544
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111803130
2-[2-(2-fluorophenoxy)butyl]-1-(2-methoxyphenyl)guanidine
CID 111752680
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine (CID 111809596) is 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine is COc1ccccc1N/C(N)=N/CC(C)Sc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine?
The InChIKey is GSQCSFWYNMOBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3OS/c1-12(23-14-9-7-13(18)8-10-14)11-20-17(19)21-15-5-3-4-6-16(15)22-2/h3-10,12H,11H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine?
2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine has a molecular weight of 394.34 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine is sourced from PubChem (CID 111809596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).