1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide

C17H30IN3OS — CID 111223468

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccccc1)NCCCOCC.I
InChIInChI=1S/C17H29N3OS.HI/c1-3-18-17(19-12-8-14-21-4-2)20-13-9-15-22-16-10-6-5-7-11-16;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyJLZWGIBKZQJUFB-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.77
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide

1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111223468) has the molecular formula C17H30IN3OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111223468
Molecular FormulaC17H30IN3OS
Molecular Weight451.42 g/mol
Exact Mass451.12
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccccc1)NCCCOCC.I
InChIInChI=1S/C17H29N3OS.HI/c1-3-18-17(19-12-8-14-21-4-2)20-13-9-15-22-16-10-6-5-7-11-16;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyJLZWGIBKZQJUFB-UHFFFAOYSA-N
XLogP3.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.77
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'}

Analyze 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide 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

1-(2-ethoxyethyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111288824
1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288832
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
CID 111578540
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
1-[3-[benzyl(methyl)amino]propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223998
1-(3-ethoxypropyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine
CID 111222703
1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945502
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373575

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111223468) is 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCSc1ccccc1)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is JLZWGIBKZQJUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.HI/c1-3-18-17(19-12-8-14-21-4-2)20-13-9-15-22-16-10-6-5-7-11-16;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 451.42 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111223468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).