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

C17H29IN4O3S — CID 109418399

IUPAC1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C17H28N4O3S.HI/c1-3-18-16(19-10-12-21-11-7-13-25(21,23)24)20-14-17(2,22)15-8-5-4-6-9-15;/h4-6,8-9,22H,3,7,10-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyVMAWFGHBOKIFCT-UHFFFAOYSA-N
MW496.42 g/mol
LogP1.10
Rot. Bonds7

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

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109418399) has the molecular formula C17H29IN4O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109418399
Molecular FormulaC17H29IN4O3S
Molecular Weight496.42 g/mol
Exact Mass496.10
IUPAC Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C17H28N4O3S.HI/c1-3-18-16(19-10-12-21-11-7-13-25(21,23)24)20-14-17(2,22)15-8-5-4-6-9-15;/h4-6,8-9,22H,3,7,10-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyVMAWFGHBOKIFCT-UHFFFAOYSA-N
XLogP1.10
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948806
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-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005490
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
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
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421297
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109418104
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 111583996
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109418513
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109418087
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109417201

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109418399) is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCN1CCCS1(=O)=O.I.
What is the InChIKey of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is VMAWFGHBOKIFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.HI/c1-3-18-16(19-10-12-21-11-7-13-25(21,23)24)20-14-17(2,22)15-8-5-4-6-9-15;/h4-6,8-9,22H,3,7,10-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).