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

C19H29IN4OS — CID 109439198

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H28N4OS.HI/c1-3-21-19(22-14-16-10-8-15(13-20)9-11-16)23-17-6-5-7-18(12-17)25(24)4-2;/h8-11,17-18H,3-7,12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyBOLHZFWDCFEEDI-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.31
Rot. Bonds6

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

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109439198) has the molecular formula C19H29IN4OS and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109439198
Molecular FormulaC19H29IN4OS
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H28N4OS.HI/c1-3-21-19(22-14-16-10-8-15(13-20)9-11-16)23-17-6-5-7-18(12-17)25(24)4-2;/h8-11,17-18H,3-7,12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyBOLHZFWDCFEEDI-UHFFFAOYSA-N
XLogP3.31
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384
4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 109438781
N-ethyl-4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 109441047
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 109439362
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
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439786
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109439198) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is BOLHZFWDCFEEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.HI/c1-3-21-19(22-14-16-10-8-15(13-20)9-11-16)23-17-6-5-7-18(12-17)25(24)4-2;/h8-11,17-18H,3-7,12,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109439198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).