1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C16H28IN3OS — CID 111785366

IUPAC1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccccc1C)NCCSC.I
InChIInChI=1S/C16H27N3OS.HI/c1-4-17-16(19-11-13-21-3)18-10-7-12-20-15-9-6-5-8-14(15)2;/h5-6,8-9H,4,7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyUEBFAQNFFIJBAY-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.30
Rot. Bonds9

About 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111785366) has the molecular formula C16H28IN3OS and a molecular weight of 437.39 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111785366
Molecular FormulaC16H28IN3OS
Molecular Weight437.39 g/mol
Exact Mass437.10
IUPAC Name1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccccc1C)NCCSC.I
InChIInChI=1S/C16H27N3OS.HI/c1-4-17-16(19-11-13-21-3)18-10-7-12-20-15-9-6-5-8-14(15)2;/h5-6,8-9H,4,7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyUEBFAQNFFIJBAY-UHFFFAOYSA-N
XLogP3.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.30
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-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide
CID 111782705
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111945973
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345974
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111345758
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
CID 136921987
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110992728
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111665070
2-[[ethylamino-[3-(2-methylphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111785987
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 110974096
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111785366) is 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCCOc1ccccc1C)NCCSC.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is UEBFAQNFFIJBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.HI/c1-4-17-16(19-11-13-21-3)18-10-7-12-20-15-9-6-5-8-14(15)2;/h5-6,8-9H,4,7,10-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 437.39 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111785366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).