1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C14H23BrIN3OS — CID 111968882

IUPAC1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC(C)Oc1ccccc1Br.I
InChIInChI=1S/C14H22BrN3OS.HI/c1-11(19-13-7-5-4-6-12(13)15)10-18-14(16-2)17-8-9-20-3;/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyLMJAMRDCVDOYER-UHFFFAOYSA-N
MW488.23 g/mol
LogP3.36
Rot. Bonds7

About 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111968882) has the molecular formula C14H23BrIN3OS and a molecular weight of 488.23 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111968882
Molecular FormulaC14H23BrIN3OS
Molecular Weight488.23 g/mol
Exact Mass486.98
IUPAC Name1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC(C)Oc1ccccc1Br.I
InChIInChI=1S/C14H22BrN3OS.HI/c1-11(19-13-7-5-4-6-12(13)15)10-18-14(16-2)17-8-9-20-3;/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyLMJAMRDCVDOYER-UHFFFAOYSA-N
XLogP3.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.23
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111503327
N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111998020
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111968318
1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111968582
1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111997639
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111752742
1-(2,2-diphenylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345766
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111968367
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
2-methyl-1-(2-methylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111179193
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111968882) is 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSC)NCC(C)Oc1ccccc1Br.I.
What is the InChIKey of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is LMJAMRDCVDOYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3OS.HI/c1-11(19-13-7-5-4-6-12(13)15)10-18-14(16-2)17-8-9-20-3;/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 488.23 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111968882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).