1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

C18H26IN3O3S — CID 111787082

IUPAC1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C18H25N3O3S.HI/c1-19-18(20-10-6-12-23-15-16-7-5-13-24-16)21-11-14-25(22)17-8-3-2-4-9-17;/h2-5,7-9,13H,6,10-12,14-15H2,1H3,(H2,19,20,21);1H
InChIKeyARNKTLYJMQNVTJ-UHFFFAOYSA-N
MW491.40 g/mol
LogP2.78
Rot. Bonds10

About 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111787082) has the molecular formula C18H26IN3O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111787082
Molecular FormulaC18H26IN3O3S
Molecular Weight491.40 g/mol
Exact Mass491.07
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C18H25N3O3S.HI/c1-19-18(20-10-6-12-23-15-16-7-5-13-24-16)21-11-14-25(22)17-8-3-2-4-9-17;/h2-5,7-9,13H,6,10-12,14-15H2,1H3,(H2,19,20,21);1H
InChIKeyARNKTLYJMQNVTJ-UHFFFAOYSA-N
XLogP2.78
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 52.78
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-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111783102
1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398556
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111399738
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398810
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-phenoxybutyl)guanidine;hydroiodide
CID 111560726
2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111400361
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779924

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111787082) is 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCCS(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is ARNKTLYJMQNVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.HI/c1-19-18(20-10-6-12-23-15-16-7-5-13-24-16)21-11-14-25(22)17-8-3-2-4-9-17;/h2-5,7-9,13H,6,10-12,14-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 491.40 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111787082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).