1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

C19H32IN3OS — CID 109441440

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H31N3OS.HI/c1-4-20-19(21-14-16-11-9-15(3)10-12-16)22-17-7-6-8-18(13-17)24(23)5-2;/h9-12,17-18H,4-8,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyXTBYCHRPWMBUFK-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.75
Rot. Bonds6

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109441440) has the molecular formula C19H32IN3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID109441440
Molecular FormulaC19H32IN3OS
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H31N3OS.HI/c1-4-20-19(21-14-16-11-9-15(3)10-12-16)22-17-7-6-8-18(13-17)24(23)5-2;/h9-12,17-18H,4-8,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyXTBYCHRPWMBUFK-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

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439198
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384
N-ethyl-4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 109441047
4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 109438781
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine;hydroiodide
CID 109439098
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine
CID 109439099
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439190
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438670

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 109441440) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XTBYCHRPWMBUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.HI/c1-4-20-19(21-14-16-11-9-15(3)10-12-16)22-17-7-6-8-18(13-17)24(23)5-2;/h9-12,17-18H,4-8,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-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-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109441440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).