2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

C16H27IN4O3S — CID 111005490

IUPAC2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NCCOc1ccccc1.I
InChIInChI=1S/C16H26N4O3S.HI/c1-2-17-16(18-9-12-20-11-6-14-24(20,21)22)19-10-13-23-15-7-4-3-5-8-15;/h3-5,7-8H,2,6,9-14H2,1H3,(H2,17,18,19);1H
InChIKeyYBMQDALGUFWXPR-UHFFFAOYSA-N
MW482.39 g/mol
LogP1.27
Rot. Bonds8

About 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111005490) has the molecular formula C16H27IN4O3S and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111005490
Molecular FormulaC16H27IN4O3S
Molecular Weight482.39 g/mol
Exact Mass482.08
IUPAC Name2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NCCOc1ccccc1.I
InChIInChI=1S/C16H26N4O3S.HI/c1-2-17-16(18-9-12-20-11-6-14-24(20,21)22)19-10-13-23-15-7-4-3-5-8-15;/h3-5,7-8H,2,6,9-14H2,1H3,(H2,17,18,19);1H
InChIKeyYBMQDALGUFWXPR-UHFFFAOYSA-N
XLogP1.27
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005488
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134894
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111894907
1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111576452
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418399
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111228110
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111880732
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110996204
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 110972471
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111006124
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556968

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111005490) is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCN1CCCS1(=O)=O)NCCOc1ccccc1.I.
What is the InChIKey of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is YBMQDALGUFWXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S.HI/c1-2-17-16(18-9-12-20-11-6-14-24(20,21)22)19-10-13-23-15-7-4-3-5-8-15;/h3-5,7-8H,2,6,9-14H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 482.39 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111005490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).