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

C16H27IN4O2S — CID 111134894

IUPAC2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NCCc1ccccc1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-2-17-16(18-10-9-15-7-4-3-5-8-15)19-11-13-20-12-6-14-23(20,21)22;/h3-5,7-8H,2,6,9-14H2,1H3,(H2,17,18,19);1H
InChIKeyOEUWFJWDHMRZGD-UHFFFAOYSA-N
MW466.39 g/mol
LogP1.44
Rot. Bonds7

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

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111134894) has the molecular formula C16H27IN4O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111134894
Molecular FormulaC16H27IN4O2S
Molecular Weight466.39 g/mol
Exact Mass466.09
IUPAC Name2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NCCc1ccccc1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-2-17-16(18-10-9-15-7-4-3-5-8-15)19-11-13-20-12-6-14-23(20,21)22;/h3-5,7-8H,2,6,9-14H2,1H3,(H2,17,18,19);1H
InChIKeyOEUWFJWDHMRZGD-UHFFFAOYSA-N
XLogP1.44
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005490
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-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111209479
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]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418399
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 111583996
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111880732
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111576452
1-cyclopentyl-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110991022
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834922
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700137

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111134894) is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCN1CCCS1(=O)=O)NCCc1ccccc1.I.
What is the InChIKey of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is OEUWFJWDHMRZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.HI/c1-2-17-16(18-10-9-15-7-4-3-5-8-15)19-11-13-20-12-6-14-23(20,21)22;/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-phenylethyl)guanidine;hydroiodide?
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111134894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).