1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H26IN3O3S2 — CID 111838726

IUPAC1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCOc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H25N3O3S2.HI/c1-3-19-18(20-11-10-16-5-4-14-25-16)21-12-13-24-15-6-8-17(9-7-15)26(2,22)23;/h4-9,14H,3,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyUCDHZYZWPJEKKW-UHFFFAOYSA-N
MW523.46 g/mol
LogP2.95
Rot. Bonds9

About 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111838726) has the molecular formula C18H26IN3O3S2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111838726
Molecular FormulaC18H26IN3O3S2
Molecular Weight523.46 g/mol
Exact Mass523.05
IUPAC Name1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCOc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H25N3O3S2.HI/c1-3-19-18(20-11-10-16-5-4-14-25-16)21-12-13-24-15-6-8-17(9-7-15)26(2,22)23;/h4-9,14H,3,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyUCDHZYZWPJEKKW-UHFFFAOYSA-N
XLogP2.95
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)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-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348765
2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111836165
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111349875
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826
1-ethyl-2-(2-sulfamoylethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351289
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257645
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839637
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349668
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545740
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349710

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111838726) is 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccs1)NCCOc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is UCDHZYZWPJEKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2.HI/c1-3-19-18(20-11-10-16-5-4-14-25-16)21-12-13-24-15-6-8-17(9-7-15)26(2,22)23;/h4-9,14H,3,10-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111838726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).