1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine

C17H27N3O2S — CID 111651764

IUPAC1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\CC1CCCO1)NCCc1ccco1
InChIInChI=1S/C17H27N3O2S/c1-2-12-23-13-9-19-17(20-14-16-6-4-11-22-16)18-8-7-15-5-3-10-21-15/h2-3,5,10,16H,1,4,6-9,11-14H2,(H2,18,19,20)
InChIKeyCTSSJWSUTGWIFZ-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.46
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111651764) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111651764
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\CC1CCCO1)NCCc1ccco1
InChIInChI=1S/C17H27N3O2S/c1-2-12-23-13-9-19-17(20-14-16-6-4-11-22-16)18-8-7-15-5-3-10-21-15/h2-3,5,10,16H,1,4,6-9,11-14H2,(H2,18,19,20)
InChIKeyCTSSJWSUTGWIFZ-UHFFFAOYSA-N
XLogP2.46
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.46
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 110051527
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110053074
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111651711
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111494562
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463
1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651691
1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111651664
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111651764) is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N\CC1CCCO1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is CTSSJWSUTGWIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-2-12-23-13-9-19-17(20-14-16-6-4-11-22-16)18-8-7-15-5-3-10-21-15/h2-3,5,10,16H,1,4,6-9,11-14H2,(H2,18,19,20).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 337.49 g/mol, XLogP of 2.46, 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]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111651764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).