1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine

C18H35N3OS — CID 109437749

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2CCCCC2C)C1
InChIInChI=1S/C18H35N3OS/c1-4-23(22)17-11-7-10-16(12-17)21-18(19-3)20-13-15-9-6-5-8-14(15)2/h14-17H,4-13H2,1-3H3,(H2,19,20,21)
InChIKeyQTEJCSJRAQEUOY-UHFFFAOYSA-N
MW341.57 g/mol
LogP3.06
Rot. Bonds5

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine (PubChem CID 109437749) has the molecular formula C18H35N3OS and a molecular weight of 341.57 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
PubChem CID109437749
Molecular FormulaC18H35N3OS
Molecular Weight341.57 g/mol
Exact Mass341.25
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2CCCCC2C)C1
InChIInChI=1S/C18H35N3OS/c1-4-23(22)17-11-7-10-16(12-17)21-18(19-3)20-13-15-9-6-5-8-14(15)2/h14-17H,4-13H2,1-3H3,(H2,19,20,21)
InChIKeyQTEJCSJRAQEUOY-UHFFFAOYSA-N
XLogP3.06
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.57
LogP ≤ 53.06
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-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109438738
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109437433
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
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-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109437031
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide
CID 109439416

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine (CID 109437749) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC2CCCCC2C)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine?
The InChIKey is QTEJCSJRAQEUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3OS/c1-4-23(22)17-11-7-10-16(12-17)21-18(19-3)20-13-15-9-6-5-8-14(15)2/h14-17H,4-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine has a molecular weight of 341.57 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 109437749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).