1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide

C22H32IN3O2S2 — CID 109438806

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cc(-c3ccc(OC)cc3)cs2)C1.I
InChIInChI=1S/C22H31N3O2S2.HI/c1-4-29(26)21-7-5-6-18(13-21)25-22(23-2)24-14-20-12-17(15-28-20)16-8-10-19(27-3)11-9-16;/h8-12,15,18,21H,4-7,13-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyCKMPYQMDSSKODD-UHFFFAOYSA-N
MW561.56 g/mol
LogP4.79
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109438806) has the molecular formula C22H32IN3O2S2 and a molecular weight of 561.56 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109438806
Molecular FormulaC22H32IN3O2S2
Molecular Weight561.56 g/mol
Exact Mass561.10
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cc(-c3ccc(OC)cc3)cs2)C1.I
InChIInChI=1S/C22H31N3O2S2.HI/c1-4-29(26)21-7-5-6-18(13-21)25-22(23-2)24-14-20-12-17(15-28-20)16-8-10-19(27-3)11-9-16;/h8-12,15,18,21H,4-7,13-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyCKMPYQMDSSKODD-UHFFFAOYSA-N
XLogP4.79
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 54.79
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-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine
CID 109437513
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 109436883
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109441051

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 109438806) is 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2cc(-c3ccc(OC)cc3)cs2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CKMPYQMDSSKODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S2.HI/c1-4-29(26)21-7-5-6-18(13-21)25-22(23-2)24-14-20-12-17(15-28-20)16-8-10-19(27-3)11-9-16;/h8-12,15,18,21H,4-7,13-14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 561.56 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109438806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).