1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C18H30IN3O2S — CID 110051527

IUPAC1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\CC1CCCCO1)NCCc1ccco1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-2-13-24-14-10-20-18(19-9-8-16-7-5-12-22-16)21-15-17-6-3-4-11-23-17;/h2,5,7,12,17H,1,3-4,6,8-11,13-15H2,(H2,19,20,21);1H
InChIKeyDQVTWZQUOOIWPV-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.46
Rot. Bonds10

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

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 110051527) has the molecular formula C18H30IN3O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID110051527
Molecular FormulaC18H30IN3O2S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\CC1CCCCO1)NCCc1ccco1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-2-13-24-14-10-20-18(19-9-8-16-7-5-12-22-16)21-15-17-6-3-4-11-23-17;/h2,5,7,12,17H,1,3-4,6,8-11,13-15H2,(H2,19,20,21);1H
InChIKeyDQVTWZQUOOIWPV-UHFFFAOYSA-N
XLogP3.46
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.46
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111651764
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-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050991
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110052215
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-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651785
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110053074
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 110051527) is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N\CC1CCCCO1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is DQVTWZQUOOIWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.HI/c1-2-13-24-14-10-20-18(19-9-8-16-7-5-12-22-16)21-15-17-6-3-4-11-23-17;/h2,5,7,12,17H,1,3-4,6,8-11,13-15H2,(H2,19,20,21);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.46, 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-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110051527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).