1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C20H32IN5S — CID 111611843

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C20H31N5S.HI/c1-5-21-19(24-16-20(2,3)26-4)23-12-11-18-22-13-14-25(18)15-17-9-7-6-8-10-17;/h6-10,13-14H,5,11-12,15-16H2,1-4H3,(H2,21,23,24);1H
InChIKeySHEZXSOKMZHALP-UHFFFAOYSA-N
MW501.48 g/mol
LogP3.79
Rot. Bonds9

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

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111611843) has the molecular formula C20H32IN5S and a molecular weight of 501.48 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111611843
Molecular FormulaC20H32IN5S
Molecular Weight501.48 g/mol
Exact Mass501.14
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C20H31N5S.HI/c1-5-21-19(24-16-20(2,3)26-4)23-12-11-18-22-13-14-25(18)15-17-9-7-6-8-10-17;/h6-10,13-14H,5,11-12,15-16H2,1-4H3,(H2,21,23,24);1H
InChIKeySHEZXSOKMZHALP-UHFFFAOYSA-N
XLogP3.79
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 53.79
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-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111947762
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418521
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657069
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971062
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890717
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265885
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976578
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223650
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901924
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196825

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111611843) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)SC)NCCc1nccn1Cc1ccccc1.I.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is SHEZXSOKMZHALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S.HI/c1-5-21-19(24-16-20(2,3)26-4)23-12-11-18-22-13-14-25(18)15-17-9-7-6-8-10-17;/h6-10,13-14H,5,11-12,15-16H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 501.48 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111611843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).