2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

C19H32IN3OS — CID 111764328

IUPAC2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NC1CCC(C)CC1.I
InChIInChI=1S/C19H31N3OS.HI/c1-3-20-19(22-18-11-9-16(2)10-12-18)21-13-14-24(23)15-17-7-5-4-6-8-17;/h4-8,16,18H,3,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyQUDVCCYEHVBHCM-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.69
Rot. Bonds7

About 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111764328) has the molecular formula C19H32IN3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111764328
Molecular FormulaC19H32IN3OS
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NC1CCC(C)CC1.I
InChIInChI=1S/C19H31N3OS.HI/c1-3-20-19(22-18-11-9-16(2)10-12-18)21-13-14-24(23)15-17-7-5-4-6-8-17;/h4-8,16,18H,3,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyQUDVCCYEHVBHCM-UHFFFAOYSA-N
XLogP3.69
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine
CID 111758780
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190428
1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769210
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111257032
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
2-[2-(benzylsulfamoyl)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988397
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111978883
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111257033
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111190623
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
CID 109457793
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768546

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111764328) is 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CCS(=O)Cc1ccccc1)NC1CCC(C)CC1.I.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is QUDVCCYEHVBHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.HI/c1-3-20-19(22-18-11-9-16(2)10-12-18)21-13-14-24(23)15-17-7-5-4-6-8-17;/h4-8,16,18H,3,9-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 477.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111764328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).