1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C15H24IN5OS — CID 109420091

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCn1cccn1.I
InChIInChI=1S/C15H23N5OS.HI/c1-3-16-14(17-8-10-20-9-5-7-19-20)18-12-15(2,21)13-6-4-11-22-13;/h4-7,9,11,21H,3,8,10,12H2,1-2H3,(H2,16,17,18);1H
InChIKeyMXJBHTPHPVFXMS-UHFFFAOYSA-N
MW449.36 g/mol
LogP2.03
Rot. Bonds7

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 109420091) has the molecular formula C15H24IN5OS and a molecular weight of 449.36 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID109420091
Molecular FormulaC15H24IN5OS
Molecular Weight449.36 g/mol
Exact Mass449.07
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCn1cccn1.I
InChIInChI=1S/C15H23N5OS.HI/c1-3-16-14(17-8-10-20-9-5-7-19-20)18-12-15(2,21)13-6-4-11-22-13;/h4-7,9,11,21H,3,8,10,12H2,1-2H3,(H2,16,17,18);1H
InChIKeyMXJBHTPHPVFXMS-UHFFFAOYSA-N
XLogP2.03
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109420092
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109418104
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109419447
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111260333
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111655221
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109418917

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 109420091) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is MXJBHTPHPVFXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS.HI/c1-3-16-14(17-8-10-20-9-5-7-19-20)18-12-15(2,21)13-6-4-11-22-13;/h4-7,9,11,21H,3,8,10,12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 449.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109420091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).