1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C14H28IN5O2S — CID 111951784

IUPAC1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCS(=O)(=O)CC.I
InChIInChI=1S/C14H27N5O2S.HI/c1-6-15-14(16-8-9-22(20,21)7-2)17-10-13-11(3)18-19(5)12(13)4;/h6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyTZBOIJXQDZIYPS-UHFFFAOYSA-N
MW457.38 g/mol
LogP1.14
Rot. Bonds7

About 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951784) has the molecular formula C14H28IN5O2S and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951784
Molecular FormulaC14H28IN5O2S
Molecular Weight457.38 g/mol
Exact Mass457.10
IUPAC Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCS(=O)(=O)CC.I
InChIInChI=1S/C14H27N5O2S.HI/c1-6-15-14(16-8-9-22(20,21)7-2)17-10-13-11(3)18-19(5)12(13)4;/h6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyTZBOIJXQDZIYPS-UHFFFAOYSA-N
XLogP1.14
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952298
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951593
1-[4-(diethylamino)butyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952532
1-ethyl-3-prop-2-ynyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950612
1-ethyl-3-(4-methylpentyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951171
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
ethyl 4-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111951431
1-(2-bromoprop-2-enyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119151592
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951269
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952253

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951784) is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is TZBOIJXQDZIYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2S.HI/c1-6-15-14(16-8-9-22(20,21)7-2)17-10-13-11(3)18-19(5)12(13)4;/h6-10H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 457.38 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).