1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide

C18H32IN3O4S3 — CID 109437094

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)CS(=O)(=O)c1cccs1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C18H31N3O4S3.HI/c1-3-19-18(21-14-7-5-8-16(11-14)27(23)4-2)20-12-15(22)13-28(24,25)17-9-6-10-26-17;/h6,9-10,14-16,22H,3-5,7-8,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyVXHBUCCGRPYZEO-UHFFFAOYSA-N
MW577.58 g/mol
LogP2.14
Rot. Bonds9

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 109437094) has the molecular formula C18H32IN3O4S3 and a molecular weight of 577.58 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide
PubChem CID109437094
Molecular FormulaC18H32IN3O4S3
Molecular Weight577.58 g/mol
Exact Mass577.06
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)CS(=O)(=O)c1cccs1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C18H31N3O4S3.HI/c1-3-19-18(21-14-7-5-8-16(11-14)27(23)4-2)20-12-15(22)13-28(24,25)17-9-6-10-26-17;/h6,9-10,14-16,22H,3-5,7-8,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyVXHBUCCGRPYZEO-UHFFFAOYSA-N
XLogP2.14
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109438733
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 109437385
1-ethyl-2-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438567
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 109441351
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109437272
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440958
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109438585
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
CID 109438019
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 109440314
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine
CID 109439737

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide (CID 109437094) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)CS(=O)(=O)c1cccs1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is VXHBUCCGRPYZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4S3.HI/c1-3-19-18(21-14-7-5-8-16(11-14)27(23)4-2)20-12-15(22)13-28(24,25)17-9-6-10-26-17;/h6,9-10,14-16,22H,3-5,7-8,11-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 577.58 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109437094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).