1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C19H28IN3O2S — CID 111981608

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\CC(C)Sc1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-16(25-18-8-4-3-5-9-18)15-22-19(21-12-14-23-2)20-11-10-17-7-6-13-24-17;/h3-9,13,16H,10-12,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyDRJCFJJFTPNBLM-UHFFFAOYSA-N
MW489.42 g/mol
LogP3.80
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111981608) has the molecular formula C19H28IN3O2S and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111981608
Molecular FormulaC19H28IN3O2S
Molecular Weight489.42 g/mol
Exact Mass489.09
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\CC(C)Sc1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-16(25-18-8-4-3-5-9-18)15-22-19(21-12-14-23-2)20-11-10-17-7-6-13-24-17;/h3-9,13,16H,10-12,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyDRJCFJJFTPNBLM-UHFFFAOYSA-N
XLogP3.80
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-2-phenylethyl)-3-(2-methoxyethyl)guanidine
CID 111981615
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111777415
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110059033
1-[2-(4-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540992
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111540305
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111751304
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751358
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111541908
1-[2-(2-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 111751345
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-piperidin-1-ylethyl)guanidine
CID 111751316

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111981608) is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide is COCCN/C(=N\CC(C)Sc1ccccc1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is DRJCFJJFTPNBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.HI/c1-16(25-18-8-4-3-5-9-18)15-22-19(21-12-14-23-2)20-11-10-17-7-6-13-24-17;/h3-9,13,16H,10-12,14-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111981608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).