1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C21H28IN5OS — CID 111842179

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESI.c1ccc(SCCN/C(=N/CCCn2cccn2)NCCc2ccco2)cc1
InChIInChI=1S/C21H27N5OS.HI/c1-2-8-20(9-3-1)28-18-14-24-21(23-13-10-19-7-4-17-27-19)22-11-5-15-26-16-6-12-25-26;/h1-4,6-9,12,16-17H,5,10-11,13-15,18H2,(H2,22,23,24);1H
InChIKeyCUEFIQICELMOOD-UHFFFAOYSA-N
MW525.46 g/mol
LogP4.05
Rot. Bonds11

About 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111842179) has the molecular formula C21H28IN5OS and a molecular weight of 525.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111842179
Molecular FormulaC21H28IN5OS
Molecular Weight525.46 g/mol
Exact Mass525.11
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESI.c1ccc(SCCN/C(=N/CCCn2cccn2)NCCc2ccco2)cc1
InChIInChI=1S/C21H27N5OS.HI/c1-2-8-20(9-3-1)28-18-14-24-21(23-13-10-19-7-4-17-27-19)22-11-5-15-26-16-6-12-25-26;/h1-4,6-9,12,16-17H,5,10-11,13-15,18H2,(H2,22,23,24);1H
InChIKeyCUEFIQICELMOOD-UHFFFAOYSA-N
XLogP4.05
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 54.05
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'}

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Related Compounds

1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111356517
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288832
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979668
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111353481
1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110059001
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111567424
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111493954
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136920682
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 110051312
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111751311
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111842179) is 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is I.c1ccc(SCCN/C(=N/CCCn2cccn2)NCCc2ccco2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is CUEFIQICELMOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.HI/c1-2-8-20(9-3-1)28-18-14-24-21(23-13-10-19-7-4-17-27-19)22-11-5-15-26-16-6-12-25-26;/h1-4,6-9,12,16-17H,5,10-11,13-15,18H2,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 525.46 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111842179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).