1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide

C17H27IN6S — CID 111518204

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCCSc1ccc(C)cc1.I
InChIInChI=1S/C17H26N6S.HI/c1-4-16-22-21-13-23(16)11-9-19-17(18-3)20-10-12-24-15-7-5-14(2)6-8-15;/h5-8,13H,4,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyJKMURHBOEPYIIX-UHFFFAOYSA-N
MW474.42 g/mol
LogP2.72
Rot. Bonds8

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide (PubChem CID 111518204) has the molecular formula C17H27IN6S and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
PubChem CID111518204
Molecular FormulaC17H27IN6S
Molecular Weight474.42 g/mol
Exact Mass474.11
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCCSc1ccc(C)cc1.I
InChIInChI=1S/C17H26N6S.HI/c1-4-16-22-21-13-23(16)11-9-19-17(18-3)20-10-12-24-15-7-5-14(2)6-8-15;/h5-8,13H,4,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyJKMURHBOEPYIIX-UHFFFAOYSA-N
XLogP2.72
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518104
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111701024
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111699284
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518112
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111699227
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111518882
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111699397
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111518883
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111701684
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide (CID 111518204) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCCSc1ccc(C)cc1.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
The InChIKey is JKMURHBOEPYIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6S.HI/c1-4-16-22-21-13-23(16)11-9-19-17(18-3)20-10-12-24-15-7-5-14(2)6-8-15;/h5-8,13H,4,9-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide has a molecular weight of 474.42 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111518204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).