1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide

C18H24IN3O2S — CID 111779924

IUPAC1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-19-18(20-12-14-23-16-8-4-2-5-9-16)21-13-15-24(22)17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3,(H2,19,20,21);1H
InChIKeyLLLUJAODSSFONM-UHFFFAOYSA-N
MW473.38 g/mol
LogP2.66
Rot. Bonds8

About 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide

1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111779924) has the molecular formula C18H24IN3O2S and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111779924
Molecular FormulaC18H24IN3O2S
Molecular Weight473.38 g/mol
Exact Mass473.06
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-19-18(20-12-14-23-16-8-4-2-5-9-16)21-13-15-24(22)17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3,(H2,19,20,21);1H
InChIKeyLLLUJAODSSFONM-UHFFFAOYSA-N
XLogP2.66
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 52.66
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-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)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-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111783102
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111787682
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783464
1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111783253
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787082
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005736
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111783764
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111779924) is 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCCS(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is LLLUJAODSSFONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.HI/c1-19-18(20-12-14-23-16-8-4-2-5-9-16)21-13-15-24(22)17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111779924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).