1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C16H32IN3O2S — CID 109438316

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCC2CCCO2)C1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-3-22(20)15-8-4-6-13(12-15)19-16(17-2)18-10-9-14-7-5-11-21-14;/h13-15H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyHUFNPDAKDFCTTH-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.42
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 109438316) has the molecular formula C16H32IN3O2S and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID109438316
Molecular FormulaC16H32IN3O2S
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCC2CCCO2)C1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-3-22(20)15-8-4-6-13(12-15)19-16(17-2)18-10-9-14-7-5-11-21-14;/h13-15H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyHUFNPDAKDFCTTH-UHFFFAOYSA-N
XLogP2.42
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.42
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-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 109438276
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109440028
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109439424
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436867
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 109438316) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCC2CCCO2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HUFNPDAKDFCTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S.HI/c1-3-22(20)15-8-4-6-13(12-15)19-16(17-2)18-10-9-14-7-5-11-21-14;/h13-15H,3-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 457.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109438316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).