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

C19H28IN3O3S — CID 111979668

IUPAC1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESI.OCCOCC/N=C(/NCCSc1ccccc1)NCCc1ccco1
InChIInChI=1S/C19H27N3O3S.HI/c23-12-15-24-14-10-21-19(20-9-8-17-5-4-13-25-17)22-11-16-26-18-6-2-1-3-7-18;/h1-7,13,23H,8-12,14-16H2,(H2,20,21,22);1H
InChIKeyMIXVZMOPXFGMDG-UHFFFAOYSA-N
MW505.42 g/mol
LogP2.78
Rot. Bonds12

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

1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111979668) has the molecular formula C19H28IN3O3S and a molecular weight of 505.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111979668
Molecular FormulaC19H28IN3O3S
Molecular Weight505.42 g/mol
Exact Mass505.09
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESI.OCCOCC/N=C(/NCCSc1ccccc1)NCCc1ccco1
InChIInChI=1S/C19H27N3O3S.HI/c23-12-15-24-14-10-21-19(20-9-8-17-5-4-13-25-17)22-11-16-26-18-6-2-1-3-7-18;/h1-7,13,23H,8-12,14-16H2,(H2,20,21,22);1H
InChIKeyMIXVZMOPXFGMDG-UHFFFAOYSA-N
XLogP2.78
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 52.78
H-Bond Donors ≤ 53
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-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111541568
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136920682
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111842179
1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110059001
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111255400
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111493954
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111255389
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111769874
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111499619
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine
CID 110052394

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111979668) is 1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is I.OCCOCC/N=C(/NCCSc1ccccc1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is MIXVZMOPXFGMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S.HI/c23-12-15-24-14-10-21-19(20-9-8-17-5-4-13-25-17)22-11-16-26-18-6-2-1-3-7-18;/h1-7,13,23H,8-12,14-16H2,(H2,20,21,22);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 505.42 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111979668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).