1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C17H26IN5S — CID 111345168

IUPAC1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCSC.I
InChIInChI=1S/C17H25N5S.HI/c1-3-19-17(20-8-10-23-2)21-12-15-5-4-6-16(11-15)13-22-9-7-18-14-22;/h4-7,9,11,14H,3,8,10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYVJZJUPBOMZIFY-UHFFFAOYSA-N
MW459.40 g/mol
LogP2.97
Rot. Bonds8

About 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111345168) has the molecular formula C17H26IN5S and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111345168
Molecular FormulaC17H26IN5S
Molecular Weight459.40 g/mol
Exact Mass459.10
IUPAC Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCSC.I
InChIInChI=1S/C17H25N5S.HI/c1-3-19-17(20-8-10-23-2)21-12-15-5-4-6-16(11-15)13-22-9-7-18-14-22;/h4-7,9,11,14H,3,8,10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYVJZJUPBOMZIFY-UHFFFAOYSA-N
XLogP2.97
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 52.97
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-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626131
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111946116
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111229053
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111222291
1-ethyl-3-(2-ethylbutyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111891915
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111131715
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276637
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111380313
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948738
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401699

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111345168) is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCCSC.I.
What is the InChIKey of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is YVJZJUPBOMZIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S.HI/c1-3-19-17(20-8-10-23-2)21-12-15-5-4-6-16(11-15)13-22-9-7-18-14-22;/h4-7,9,11,14H,3,8,10,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111345168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).