2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C17H34IN5S — CID 109404000

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCCCCSC.I
InChIInChI=1S/C17H33N5S.HI/c1-6-15-14(16(7-2)22(4)21-15)13-20-17(18-8-3)19-11-9-10-12-23-5;/h6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyRUEKCQLNSZWLFB-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.36
Rot. Bonds10

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 109404000) has the molecular formula C17H34IN5S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID109404000
Molecular FormulaC17H34IN5S
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCCCCSC.I
InChIInChI=1S/C17H33N5S.HI/c1-6-15-14(16(7-2)22(4)21-15)13-20-17(18-8-3)19-11-9-10-12-23-5;/h6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyRUEKCQLNSZWLFB-UHFFFAOYSA-N
XLogP3.36
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.36
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

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 109401316
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109407151
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 109403148
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402747
1-(2-cycloheptyloxyethyl)-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 109403742
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 109400756
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109404086
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109404230
3-[2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 109404104
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 109404276
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 109402597

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 109404000) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NCCCCSC.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is RUEKCQLNSZWLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5S.HI/c1-6-15-14(16(7-2)22(4)21-15)13-20-17(18-8-3)19-11-9-10-12-23-5;/h6-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 467.47 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 109404000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).