1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine

C20H33N3O2S — CID 111768353

IUPAC1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C20H33N3O2S/c1-21-20(22-13-8-15-25-19-11-6-3-7-12-19)23-14-16-26(24)17-18-9-4-2-5-10-18/h2,4-5,9-10,19H,3,6-8,11-17H2,1H3,(H2,21,22,23)
InChIKeyPLHNRZHPACEZEV-UHFFFAOYSA-N
MW379.57 g/mol
LogP2.84
Rot. Bonds10

About 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine

1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine (PubChem CID 111768353) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine
PubChem CID111768353
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C20H33N3O2S/c1-21-20(22-13-8-15-25-19-11-6-3-7-12-19)23-14-16-26(24)17-18-9-4-2-5-10-18/h2,4-5,9-10,19H,3,6-8,11-17H2,1H3,(H2,21,22,23)
InChIKeyPLHNRZHPACEZEV-UHFFFAOYSA-N
XLogP2.84
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111397171
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111398381
1-(3-cyclohexyloxypropyl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111797659
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967970
1-(3-cyclopentyloxypropyl)-2-methyl-3-(1-phenylethyl)guanidine
CID 110948758
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111398306
3-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632441
1-cyclohexyl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110957884

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine (CID 111768353) is 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine is C/N=C(\NCCCOC1CCCCC1)NCCS(=O)Cc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine?
The InChIKey is PLHNRZHPACEZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-21-20(22-13-8-15-25-19-11-6-3-7-12-19)23-14-16-26(24)17-18-9-4-2-5-10-18/h2,4-5,9-10,19H,3,6-8,11-17H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine?
1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine has a molecular weight of 379.57 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine is sourced from PubChem (CID 111768353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).