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

C18H30IN3O2S — CID 110056783

IUPAC1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide
SMILESI.c1coc(CCN/C(=N\CC2CCCCO2)NC2CCCSC2)c1
InChIInChI=1S/C18H29N3O2S.HI/c1-2-10-23-17(6-1)13-20-18(21-15-5-4-12-24-14-15)19-9-8-16-7-3-11-22-16;/h3,7,11,15,17H,1-2,4-6,8-10,12-14H2,(H2,19,20,21);1H
InChIKeyKJFXJISPBNTBDO-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.44
Rot. Bonds6

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

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide (PubChem CID 110056783) 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-(thian-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide
PubChem CID110056783
Molecular FormulaC18H30IN3O2S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide
SMILESI.c1coc(CCN/C(=N\CC2CCCCO2)NC2CCCSC2)c1
InChIInChI=1S/C18H29N3O2S.HI/c1-2-10-23-17(6-1)13-20-18(21-15-5-4-12-24-14-15)19-9-8-16-7-3-11-22-16;/h3,7,11,15,17H,1-2,4-6,8-10,12-14H2,(H2,19,20,21);1H
InChIKeyKJFXJISPBNTBDO-UHFFFAOYSA-N
XLogP3.44
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
1-[2-(furan-2-yl)ethyl]-2-propyl-3-(thian-3-yl)guanidine
CID 110056760
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110053955
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(4-propan-2-yloxycyclohexyl)guanidine;hydroiodide
CID 110060761
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056729
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]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 110053534
1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110055313
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050991
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide (CID 110056783) is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\CC2CCCCO2)NC2CCCSC2)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide?
The InChIKey is KJFXJISPBNTBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.HI/c1-2-10-23-17(6-1)13-20-18(21-15-5-4-12-24-14-15)19-9-8-16-7-3-11-22-16;/h3,7,11,15,17H,1-2,4-6,8-10,12-14H2,(H2,19,20,21);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.44, 6 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-(thian-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 110056783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).