1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C18H26IN3O2S2 — CID 111258790

IUPAC1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C18H25N3O2S2.HI/c1-2-19-18(21-14-17-10-6-12-24-17)20-11-7-13-25(22,23)15-16-8-4-3-5-9-16;/h3-6,8-10,12H,2,7,11,13-15H2,1H3,(H2,19,20,21);1H
InChIKeyTVLFWOCPOIRZEF-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.43
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111258790) has the molecular formula C18H26IN3O2S2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111258790
Molecular FormulaC18H26IN3O2S2
Molecular Weight507.46 g/mol
Exact Mass507.05
IUPAC Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C18H25N3O2S2.HI/c1-2-19-18(21-14-17-10-6-12-24-17)20-11-7-13-25(22,23)15-16-8-4-3-5-9-16;/h3-6,8-10,12H,2,7,11,13-15H2,1H3,(H2,19,20,21);1H
InChIKeyTVLFWOCPOIRZEF-UHFFFAOYSA-N
XLogP3.43
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257807
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899728
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216843
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181468
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257843
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955317
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250382
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257389
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111847299
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267803

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111258790) is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCCCS(=O)(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is TVLFWOCPOIRZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2.HI/c1-2-19-18(21-14-17-10-6-12-24-17)20-11-7-13-25(22,23)15-16-8-4-3-5-9-16;/h3-6,8-10,12H,2,7,11,13-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111258790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).