1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide

C20H28IN3OS — CID 110058907

IUPAC1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide
SMILESCC(N/C(=N/CC1CCCS1)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C20H27N3OS.HI/c1-16(17-7-3-2-4-8-17)23-20(22-15-19-10-6-14-25-19)21-12-11-18-9-5-13-24-18;/h2-5,7-9,13,16,19H,6,10-12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyACJSLKZKOGSNCI-UHFFFAOYSA-N
MW485.44 g/mol
LogP4.63
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110058907) has the molecular formula C20H28IN3OS and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110058907
Molecular FormulaC20H28IN3OS
Molecular Weight485.44 g/mol
Exact Mass485.10
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide
SMILESCC(N/C(=N/CC1CCCS1)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C20H27N3OS.HI/c1-16(17-7-3-2-4-8-17)23-20(22-15-19-10-6-14-25-19)21-12-11-18-9-5-13-24-18;/h2-5,7-9,13,16,19H,6,10-12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyACJSLKZKOGSNCI-UHFFFAOYSA-N
XLogP4.63
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110058527
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110051318
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494059
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110053132
1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110053204
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-(thiolan-2-ylmethyl)guanidine
CID 110058914
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine
CID 110058896
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide (CID 110058907) is 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide is CC(N/C(=N/CC1CCCS1)NCCc1ccco1)c1ccccc1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is ACJSLKZKOGSNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.HI/c1-16(17-7-3-2-4-8-17)23-20(22-15-19-10-6-14-25-19)21-12-11-18-9-5-13-24-18;/h2-5,7-9,13,16,19H,6,10-12,14-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 485.44 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110058907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).