1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide

C13H22IN5O2S — CID 136924135

IUPAC1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N/CCNS(=O)(=O)c1cccnc1)NCC.I
InChIInChI=1S/C13H21N5O2S.HI/c1-3-7-16-13(15-4-2)17-9-10-18-21(19,20)12-6-5-8-14-11-12;/h3,5-6,8,11,18H,1,4,7,9-10H2,2H3,(H2,15,16,17);1H
InChIKeyKMOGYNWDVYEQQN-UHFFFAOYSA-N
MW439.32 g/mol
LogP0.72
Rot. Bonds8

About 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide

1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide (PubChem CID 136924135) has the molecular formula C13H22IN5O2S and a molecular weight of 439.32 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide
PubChem CID136924135
Molecular FormulaC13H22IN5O2S
Molecular Weight439.32 g/mol
Exact Mass439.05
IUPAC Name1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N/CCNS(=O)(=O)c1cccnc1)NCC.I
InChIInChI=1S/C13H21N5O2S.HI/c1-3-7-16-13(15-4-2)17-9-10-18-21(19,20)12-6-5-8-14-11-12;/h3,5-6,8,11,18H,1,4,7,9-10H2,2H3,(H2,15,16,17);1H
InChIKeyKMOGYNWDVYEQQN-UHFFFAOYSA-N
XLogP0.72
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 50.72
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 110981371
N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109489805
N-propylpyridine-3-sulfonamide
CID 43258995
1-cyclopropyl-1-methyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide
CID 110031720
N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109487050
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-prop-2-enylguanidine
CID 136824011
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine
CID 109478097
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 136925839
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354375
N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136925803

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide (CID 136924135) is 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide is C=CCN/C(=N/CCNS(=O)(=O)c1cccnc1)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide?
The InChIKey is KMOGYNWDVYEQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S.HI/c1-3-7-16-13(15-4-2)17-9-10-18-21(19,20)12-6-5-8-14-11-12;/h3,5-6,8,11,18H,1,4,7,9-10H2,2H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide?
1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide has a molecular weight of 439.32 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 136924135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).