1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C19H37N3OS — CID 109437753

IUPAC1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2CCCCCCC2)C1
InChIInChI=1S/C19H37N3OS/c1-3-24(23)18-13-9-12-17(14-18)22-19(20-2)21-15-16-10-7-5-4-6-8-11-16/h16-18H,3-15H2,1-2H3,(H2,20,21,22)
InChIKeySBWKQCLYPKLQKN-UHFFFAOYSA-N
MW355.59 g/mol
LogP3.59
Rot. Bonds5

About 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109437753) has the molecular formula C19H37N3OS and a molecular weight of 355.59 g/mol. Its IUPAC name is 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109437753
Molecular FormulaC19H37N3OS
Molecular Weight355.59 g/mol
Exact Mass355.27
IUPAC Name1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2CCCCCCC2)C1
InChIInChI=1S/C19H37N3OS/c1-3-24(23)18-13-9-12-17(14-18)22-19(20-2)21-15-16-10-7-5-4-6-8-11-16/h16-18H,3-15H2,1-2H3,(H2,20,21,22)
InChIKeySBWKQCLYPKLQKN-UHFFFAOYSA-N
XLogP3.59
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.59
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
CID 109437749
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042951
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042950
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
tert-butyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109438378
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437671
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-cyclohexyloxypropyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441172
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109437433

Frequently Asked Questions

What is the IUPAC name of 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109437753) is 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC2CCCCCCC2)C1.
What is the InChIKey of 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is SBWKQCLYPKLQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3OS/c1-3-24(23)18-13-9-12-17(14-18)22-19(20-2)21-15-16-10-7-5-4-6-8-11-16/h16-18H,3-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 355.59 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109437753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).