2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide

C18H24IN3OS — CID 136920682

IUPAC2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)NCCSc1ccccc1.I
InChIInChI=1S/C18H23N3OS.HI/c1-2-11-19-18(20-12-10-16-7-6-14-22-16)21-13-15-23-17-8-4-3-5-9-17;/h2-9,14H,1,10-13,15H2,(H2,19,20,21);1H
InChIKeyKWPXFQSMBWHAOH-UHFFFAOYSA-N
MW457.38 g/mol
LogP3.95
Rot. Bonds9

About 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide

2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136920682) has the molecular formula C18H24IN3OS and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID136920682
Molecular FormulaC18H24IN3OS
Molecular Weight457.38 g/mol
Exact Mass457.07
IUPAC Name2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)NCCSc1ccccc1.I
InChIInChI=1S/C18H23N3OS.HI/c1-2-11-19-18(20-12-10-16-7-6-14-22-16)21-13-15-23-17-8-4-3-5-9-17;/h2-9,14H,1,10-13,15H2,(H2,19,20,21);1H
InChIKeyKWPXFQSMBWHAOH-UHFFFAOYSA-N
XLogP3.95
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979668
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922974
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine
CID 136922975
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
2-[2-(furan-2-yl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136920589
1-[2-(furan-2-yl)ethyl]-2-(6-methylsulfanylhexyl)-3-prop-2-enylguanidine
CID 136701213
2-[2-(furan-2-yl)ethyl]-1-[2-(2-methylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701246
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111842179
N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
CID 136920678
methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110055243
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide (CID 136920682) is 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCc1ccco1)NCCSc1ccccc1.I.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is KWPXFQSMBWHAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.HI/c1-2-11-19-18(20-12-10-16-7-6-14-22-16)21-13-15-23-17-8-4-3-5-9-17;/h2-9,14H,1,10-13,15H2,(H2,19,20,21);1H.
What are the key properties of 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide?
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 457.38 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136920682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).