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

C15H26IN3O2S — CID 110056729

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide
SMILESCOCC/N=C(\NCCc1ccco1)NC1CCCSC1.I
InChIInChI=1S/C15H25N3O2S.HI/c1-19-10-8-17-15(18-13-4-3-11-21-12-13)16-7-6-14-5-2-9-20-14;/h2,5,9,13H,3-4,6-8,10-12H2,1H3,(H2,16,17,18);1H
InChIKeyVUYZKUXCLDUNMP-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.52
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide (PubChem CID 110056729) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide
PubChem CID110056729
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide
SMILESCOCC/N=C(\NCCc1ccco1)NC1CCCSC1.I
InChIInChI=1S/C15H25N3O2S.HI/c1-19-10-8-17-15(18-13-4-3-11-21-12-13)16-7-6-14-5-2-9-20-14;/h2,5,9,13H,3-4,6-8,10-12H2,1H3,(H2,16,17,18);1H
InChIKeyVUYZKUXCLDUNMP-UHFFFAOYSA-N
XLogP2.52
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.52
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-propyl-3-(thian-3-yl)guanidine
CID 110056760
1-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540717
1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056775
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056783
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110054174
1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110061109
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054385
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056026
1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110059312
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110060654
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide
CID 110060163

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide (CID 110056729) is 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide is COCC/N=C(\NCCc1ccco1)NC1CCCSC1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide?
The InChIKey is VUYZKUXCLDUNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c1-19-10-8-17-15(18-13-4-3-11-21-12-13)16-7-6-14-5-2-9-20-14;/h2,5,9,13H,3-4,6-8,10-12H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 2.52, 7 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]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 110056729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).