1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C19H32IN3O2S — CID 109441134

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2cccc(OC)c2)C1.I
InChIInChI=1S/C19H31N3O2S.HI/c1-4-25(23)18-10-6-8-16(14-18)22-19(20-2)21-12-11-15-7-5-9-17(13-15)24-3;/h5,7,9,13,16,18H,4,6,8,10-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJMSKAYOYXHZANN-UHFFFAOYSA-N
MW493.46 g/mol
LogP3.10
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109441134) has the molecular formula C19H32IN3O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID109441134
Molecular FormulaC19H32IN3O2S
Molecular Weight493.46 g/mol
Exact Mass493.13
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2cccc(OC)c2)C1.I
InChIInChI=1S/C19H31N3O2S.HI/c1-4-25(23)18-10-6-8-16(14-18)22-19(20-2)21-12-11-15-7-5-9-17(13-15)24-3;/h5,7,9,13,16,18H,4,6,8,10-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJMSKAYOYXHZANN-UHFFFAOYSA-N
XLogP3.10
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 53.10
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

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439476
2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109439088
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109437045
N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109441146
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 109441134) is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCc2cccc(OC)c2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is JMSKAYOYXHZANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S.HI/c1-4-25(23)18-10-6-8-16(14-18)22-19(20-2)21-12-11-15-7-5-9-17(13-15)24-3;/h5,7,9,13,16,18H,4,6,8,10-12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 493.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109441134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).