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

C20H31IN4O2S2 — CID 111581831

IUPAC1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H30N4O2S2.HI/c1-5-22-19(24-15-20(2,3)18-10-7-11-27-18)23-13-16-8-6-9-17(12-16)14-28(25,26)21-4;/h6-12,21H,5,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyOBBZSLUZNYVVMF-UHFFFAOYSA-N
MW550.53 g/mol
LogP3.45
Rot. Bonds9

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

1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111581831) has the molecular formula C20H31IN4O2S2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111581831
Molecular FormulaC20H31IN4O2S2
Molecular Weight550.53 g/mol
Exact Mass550.09
IUPAC Name1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H30N4O2S2.HI/c1-5-22-19(24-15-20(2,3)18-10-7-11-27-18)23-13-16-8-6-9-17(12-16)14-28(25,26)21-4;/h6-12,21H,5,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyOBBZSLUZNYVVMF-UHFFFAOYSA-N
XLogP3.45
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 53.45
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

N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111581539
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111671800
2-(dimethylamino)-N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111581961
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582442
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111986309
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880
N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111581543
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419752
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109420345
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934516
1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111579903
N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111581807

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111581831) is 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is OBBZSLUZNYVVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S2.HI/c1-5-22-19(24-15-20(2,3)18-10-7-11-27-18)23-13-16-8-6-9-17(12-16)14-28(25,26)21-4;/h6-12,21H,5,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 550.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111581831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).