2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C12H26IN3O2S — CID 111256276

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NC1CCC(C)CC1.I
InChIInChI=1S/C12H25N3O2S.HI/c1-10-4-6-11(7-5-10)15-12(13-2)14-8-9-18(3,16)17;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyJWDCXHKFIRGJCU-UHFFFAOYSA-N
MW403.33 g/mol
LogP1.39
Rot. Bonds4

About 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide

2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111256276) has the molecular formula C12H26IN3O2S and a molecular weight of 403.33 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111256276
Molecular FormulaC12H26IN3O2S
Molecular Weight403.33 g/mol
Exact Mass403.08
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NC1CCC(C)CC1.I
InChIInChI=1S/C12H25N3O2S.HI/c1-10-4-6-11(7-5-10)15-12(13-2)14-8-9-18(3,16)17;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyJWDCXHKFIRGJCU-UHFFFAOYSA-N
XLogP1.39
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 51.39
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-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256664
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255544
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate
CID 111256031
1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 110958583
ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328647
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256860
2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778538
1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111493143
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256861
1-(2-ethoxyethyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255944
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111764337

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111256276) is 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide is C/N=C(\NCCS(C)(=O)=O)NC1CCC(C)CC1.I.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is JWDCXHKFIRGJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S.HI/c1-10-4-6-11(7-5-10)15-12(13-2)14-8-9-18(3,16)17;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 403.33 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111256276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).