1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide

C13H29IN4O2S2 — CID 111785386

IUPAC1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCSC)NCCS(=O)(=O)NCC1CCC1.I
InChIInChI=1S/C13H28N4O2S2.HI/c1-3-14-13(15-7-9-20-2)16-8-10-21(18,19)17-11-12-5-4-6-12;/h12,17H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyXXGZOENHXLTMJH-UHFFFAOYSA-N
MW464.44 g/mol
LogP1.24
Rot. Bonds10

About 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111785386) has the molecular formula C13H29IN4O2S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111785386
Molecular FormulaC13H29IN4O2S2
Molecular Weight464.44 g/mol
Exact Mass464.08
IUPAC Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCSC)NCCS(=O)(=O)NCC1CCC1.I
InChIInChI=1S/C13H28N4O2S2.HI/c1-3-14-13(15-7-9-20-2)16-8-10-21(18,19)17-11-12-5-4-6-12;/h12,17H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyXXGZOENHXLTMJH-UHFFFAOYSA-N
XLogP1.24
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 51.24
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'}

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Related Compounds

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111779063
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1,3-diethylguanidine
CID 111111986
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111783808
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111779281
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136923815
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111783809
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111786484
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111786485
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780274
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111947469
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine
CID 111558239

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111785386) is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCSC)NCCS(=O)(=O)NCC1CCC1.I.
What is the InChIKey of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is XXGZOENHXLTMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S2.HI/c1-3-14-13(15-7-9-20-2)16-8-10-21(18,19)17-11-12-5-4-6-12;/h12,17H,3-11H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111785386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).