1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

C18H33IN4OS — CID 111783253

IUPAC1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C18H32N4OS.HI/c1-15(2)22(16(3)4)13-11-20-18(19-5)21-12-14-24(23)17-9-7-6-8-10-17;/h6-10,15-16H,11-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyRAVKOCDJXOLELE-UHFFFAOYSA-N
MW480.46 g/mol
LogP2.70
Rot. Bonds9

About 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111783253) has the molecular formula C18H33IN4OS and a molecular weight of 480.46 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111783253
Molecular FormulaC18H33IN4OS
Molecular Weight480.46 g/mol
Exact Mass480.14
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCCS(=O)c1ccccc1.I
InChIInChI=1S/C18H32N4OS.HI/c1-15(2)22(16(3)4)13-11-20-18(19-5)21-12-14-24(23)17-9-7-6-8-10-17;/h6-10,15-16H,11-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyRAVKOCDJXOLELE-UHFFFAOYSA-N
XLogP2.70
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779924
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783464
1-[2-(benzenesulfinyl)ethyl]-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785832
1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111783102
1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787082
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111247268
1-[2-(benzenesulfinyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445930
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
CID 111794615
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111246942
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248120
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111247040
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111247231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111783253) is 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCCS(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is RAVKOCDJXOLELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4OS.HI/c1-15(2)22(16(3)4)13-11-20-18(19-5)21-12-14-24(23)17-9-7-6-8-10-17;/h6-10,15-16H,11-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 480.46 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111783253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).