1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C17H28IN3O2S — CID 111609679

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H27N3O2S.HI/c1-5-18-16(20-11-17(2,3)23-4)19-9-8-13-6-7-14-15(10-13)22-12-21-14;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyVABNEKBZEJPZJS-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.27
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111609679) has the molecular formula C17H28IN3O2S and a molecular weight of 465.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111609679
Molecular FormulaC17H28IN3O2S
Molecular Weight465.40 g/mol
Exact Mass465.09
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H27N3O2S.HI/c1-5-18-16(20-11-17(2,3)23-4)19-9-8-13-6-7-14-15(10-13)22-12-21-14;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyVABNEKBZEJPZJS-UHFFFAOYSA-N
XLogP3.27
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.27
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610832
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111831618
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111592949
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111839446
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111381039
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970576
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712150

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111609679) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)SC)NCCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is VABNEKBZEJPZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.HI/c1-5-18-16(20-11-17(2,3)23-4)19-9-8-13-6-7-14-15(10-13)22-12-21-14;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 465.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111609679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).