1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide

C19H32IN3OS — CID 109440408

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H31N3OS.HI/c1-4-20-19(21-14-16-10-7-6-9-15(16)3)22-17-11-8-12-18(13-17)24(23)5-2;/h6-7,9-10,17-18H,4-5,8,11-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyUFCLHWHZJKTRFA-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.75
Rot. Bonds6

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109440408) has the molecular formula C19H32IN3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID109440408
Molecular FormulaC19H32IN3OS
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H31N3OS.HI/c1-4-20-19(21-14-16-10-7-6-9-15(16)3)22-17-11-8-12-18(13-17)24(23)5-2;/h6-7,9-10,17-18H,4-5,8,11-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyUFCLHWHZJKTRFA-UHFFFAOYSA-N
XLogP3.75
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.75
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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 109438587
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441344
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109438585
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
CID 109439833
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109437998
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109441380
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438768
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439198

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 109440408) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is UFCLHWHZJKTRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.HI/c1-4-20-19(21-14-16-10-7-6-9-15(16)3)22-17-11-8-12-18(13-17)24(23)5-2;/h6-7,9-10,17-18H,4-5,8,11-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 477.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109440408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).