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

C21H36IN3O2S2 — CID 109438280

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)CSc2ccccc2OC)C1.I
InChIInChI=1S/C21H35N3O2S2.HI/c1-5-28(25)18-10-8-9-17(13-18)24-21(22-3)23-14-16(2)15-27-20-12-7-6-11-19(20)26-4;/h6-7,11-12,16-18H,5,8-10,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyHHWYMZWINXQCGJ-UHFFFAOYSA-N
MW553.58 g/mol
LogP4.29
Rot. Bonds9

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

1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 109438280) has the molecular formula C21H36IN3O2S2 and a molecular weight of 553.58 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID109438280
Molecular FormulaC21H36IN3O2S2
Molecular Weight553.58 g/mol
Exact Mass553.13
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)CSc2ccccc2OC)C1.I
InChIInChI=1S/C21H35N3O2S2.HI/c1-5-28(25)18-10-8-9-17(13-18)24-21(22-3)23-14-16(2)15-27-20-12-7-6-11-19(20)26-4;/h6-7,11-12,16-18H,5,8-10,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyHHWYMZWINXQCGJ-UHFFFAOYSA-N
XLogP4.29
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.29
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)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437492
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436953
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 109440190
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 109441169
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 109438280) is 1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCC(C)CSc2ccccc2OC)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is HHWYMZWINXQCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S2.HI/c1-5-28(25)18-10-8-9-17(13-18)24-21(22-3)23-14-16(2)15-27-20-12-7-6-11-19(20)26-4;/h6-7,11-12,16-18H,5,8-10,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 553.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109438280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).