1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C16H29IN4O2S2 — CID 111628813

IUPAC1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-3-18-16(19-11-4-5-13-23-2)20-12-10-14-6-8-15(9-7-14)24(17,21)22;/h6-9H,3-5,10-13H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyZDTQZSJIDXEWPG-UHFFFAOYSA-N
MW500.47 g/mol
LogP2.19
Rot. Bonds10

About 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111628813) has the molecular formula C16H29IN4O2S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111628813
Molecular FormulaC16H29IN4O2S2
Molecular Weight500.47 g/mol
Exact Mass500.08
IUPAC Name1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-3-18-16(19-11-4-5-13-23-2)20-12-10-14-6-8-15(9-7-14)24(17,21)22;/h6-9H,3-5,10-13H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyZDTQZSJIDXEWPG-UHFFFAOYSA-N
XLogP2.19
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111692469
N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111628297
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111609031
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111280831
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348765
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626859
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111351517

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111628813) is 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCSC)NCCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ZDTQZSJIDXEWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S2.HI/c1-3-18-16(19-11-4-5-13-23-2)20-12-10-14-6-8-15(9-7-14)24(17,21)22;/h6-9H,3-5,10-13H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111628813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).