1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine

C17H33N3O3S — CID 109436729

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(OC)CCOCC2)C1
InChIInChI=1S/C17H33N3O3S/c1-4-24(21)15-7-5-6-14(12-15)20-16(18-2)19-13-17(22-3)8-10-23-11-9-17/h14-15H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyNWLHWGDTAFBRCF-UHFFFAOYSA-N
MW359.54 g/mol
LogP1.43
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine

1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine (PubChem CID 109436729) has the molecular formula C17H33N3O3S and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine
PubChem CID109436729
Molecular FormulaC17H33N3O3S
Molecular Weight359.54 g/mol
Exact Mass359.22
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(OC)CCOCC2)C1
InChIInChI=1S/C17H33N3O3S/c1-4-24(21)15-7-5-6-14(12-15)20-16(18-2)19-13-17(22-3)8-10-23-11-9-17/h14-15H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyNWLHWGDTAFBRCF-UHFFFAOYSA-N
XLogP1.43
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 51.43
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'}

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Related Compounds

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439674
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 109439679
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436867

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine (CID 109436729) is 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC2(OC)CCOCC2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine?
The InChIKey is NWLHWGDTAFBRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3S/c1-4-24(21)15-7-5-6-14(12-15)20-16(18-2)19-13-17(22-3)8-10-23-11-9-17/h14-15H,4-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine?
1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine has a molecular weight of 359.54 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109436729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).