1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide

C16H28IN3OS2 — CID 110059421

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide
SMILESCSCCN/C(=N\CC1(C)CCCS1)NCCc1ccco1.I
InChIInChI=1S/C16H27N3OS2.HI/c1-16(7-4-11-22-16)13-19-15(18-9-12-21-2)17-8-6-14-5-3-10-20-14;/h3,5,10H,4,6-9,11-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyUBCZGCBQJYKJOJ-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.62
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110059421) has the molecular formula C16H28IN3OS2 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide
PubChem CID110059421
Molecular FormulaC16H28IN3OS2
Molecular Weight469.46 g/mol
Exact Mass469.07
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide
SMILESCSCCN/C(=N\CC1(C)CCCS1)NCCc1ccco1.I
InChIInChI=1S/C16H27N3OS2.HI/c1-16(7-4-11-22-16)13-19-15(18-9-12-21-2)17-8-6-14-5-3-10-20-14;/h3,5,10H,4,6-9,11-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyUBCZGCBQJYKJOJ-UHFFFAOYSA-N
XLogP3.62
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.62
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

2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
CID 110052852
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine
CID 110059424
2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
CID 110050980
2-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-3-(3-methylsulfanylpropyl)guanidine
CID 75423196
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide
CID 110058501
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110050593
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine
CID 110052002
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111789947
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 110059991
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 110051186

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide (CID 110059421) is 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide is CSCCN/C(=N\CC1(C)CCCS1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is UBCZGCBQJYKJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS2.HI/c1-16(7-4-11-22-16)13-19-15(18-9-12-21-2)17-8-6-14-5-3-10-20-14;/h3,5,10H,4,6-9,11-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 469.46 g/mol, XLogP of 3.62, 8 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]-3-(2-methylsulfanylethyl)-2-[(2-methylthiolan-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110059421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).