1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide

C13H25IN4O2S2 — CID 111581471

IUPAC1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCS(N)(=O)=O.I
InChIInChI=1S/C13H24N4O2S2.HI/c1-4-15-12(16-7-9-21(14,18)19)17-10-13(2,3)11-6-5-8-20-11;/h5-6,8H,4,7,9-10H2,1-3H3,(H2,14,18,19)(H2,15,16,17);1H
InChIKeyGTHYETPUYKJSGG-UHFFFAOYSA-N
MW460.41 g/mol
LogP1.49
Rot. Bonds7

About 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide

1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide (PubChem CID 111581471) has the molecular formula C13H25IN4O2S2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
PubChem CID111581471
Molecular FormulaC13H25IN4O2S2
Molecular Weight460.41 g/mol
Exact Mass460.05
IUPAC Name1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCS(N)(=O)=O.I
InChIInChI=1S/C13H24N4O2S2.HI/c1-4-15-12(16-7-9-21(14,18)19)17-10-13(2,3)11-6-5-8-20-11;/h5-6,8H,4,7,9-10H2,1-3H3,(H2,14,18,19)(H2,15,16,17);1H
InChIKeyGTHYETPUYKJSGG-UHFFFAOYSA-N
XLogP1.49
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 51.49
H-Bond Donors ≤ 53
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-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237
N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111581369
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581755
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111581756
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620
1-(3-ethoxypropyl)-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581135
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582014
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582841
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420051
N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111581883
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111985588

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide (CID 111581471) is 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccs1)NCCS(N)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide?
The InChIKey is GTHYETPUYKJSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2.HI/c1-4-15-12(16-7-9-21(14,18)19)17-10-13(2,3)11-6-5-8-20-11;/h5-6,8H,4,7,9-10H2,1-3H3,(H2,14,18,19)(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide?
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide has a molecular weight of 460.41 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111581471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).