1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C17H33IN4O2S2 — CID 111987590

IUPAC1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCS(=O)(=O)N(CC)CC.I
InChIInChI=1S/C17H32N4O2S2.HI/c1-5-18-17(19-10-12-25(22,23)21(6-2)7-3)20-14-15(4)13-16-9-8-11-24-16;/h8-9,11,15H,5-7,10,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyBEZKXBFSDDKGFE-UHFFFAOYSA-N
MW516.52 g/mol
LogP2.77
Rot. Bonds11

About 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111987590) has the molecular formula C17H33IN4O2S2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111987590
Molecular FormulaC17H33IN4O2S2
Molecular Weight516.52 g/mol
Exact Mass516.11
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCS(=O)(=O)N(CC)CC.I
InChIInChI=1S/C17H32N4O2S2.HI/c1-5-18-17(19-10-12-25(22,23)21(6-2)7-3)20-14-15(4)13-16-9-8-11-24-16;/h8-9,11,15H,5-7,10,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyBEZKXBFSDDKGFE-UHFFFAOYSA-N
XLogP2.77
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673883
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673634
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111673216
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111674371
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674028
1-cyclopropyl-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111495559
N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673888
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673165
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111674188
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111674389
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111987659

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111987590) is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)Cc1cccs1)NCCS(=O)(=O)N(CC)CC.I.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is BEZKXBFSDDKGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2S2.HI/c1-5-18-17(19-10-12-25(22,23)21(6-2)7-3)20-14-15(4)13-16-9-8-11-24-16;/h8-9,11,15H,5-7,10,12-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 516.52 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111987590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).