2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide

C15H31IN6O2S — CID 111279484

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C15H30N6O2S.HI/c1-5-16-15(18-9-10-19-24(22,23)6-2)17-8-7-11-21-14(4)12-13(3)20-21;/h12,19H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyQTWPKYMQHREGFA-UHFFFAOYSA-N
MW486.42 g/mol
LogP1.00
Rot. Bonds10

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide (PubChem CID 111279484) has the molecular formula C15H31IN6O2S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
PubChem CID111279484
Molecular FormulaC15H31IN6O2S
Molecular Weight486.42 g/mol
Exact Mass486.13
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C15H30N6O2S.HI/c1-5-16-15(18-9-10-19-24(22,23)6-2)17-8-7-11-21-14(4)12-13(3)20-21;/h12,19H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyQTWPKYMQHREGFA-UHFFFAOYSA-N
XLogP1.00
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
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-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111277989
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111783808
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111783809
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111278044
1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278473
N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111278417
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111280831
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111278894
4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111278287
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925838

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide (CID 111279484) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCNS(=O)(=O)CC.I.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The InChIKey is QTWPKYMQHREGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6O2S.HI/c1-5-16-15(18-9-10-19-24(22,23)6-2)17-8-7-11-21-14(4)12-13(3)20-21;/h12,19H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide has a molecular weight of 486.42 g/mol, XLogP of 1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111279484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).