1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C13H25IN4O3S — CID 111354201

IUPAC1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)NCCc1ccco1.I
InChIInChI=1S/C13H24N4O3S.HI/c1-3-14-13(15-8-7-12-6-5-11-20-12)16-9-10-17-21(18,19)4-2;/h5-6,11,17H,3-4,7-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyFCDFSGNXKYAICX-UHFFFAOYSA-N
MW444.34 g/mol
LogP0.93
Rot. Bonds9

About 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111354201) has the molecular formula C13H25IN4O3S and a molecular weight of 444.34 g/mol. Its IUPAC name is 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111354201
Molecular FormulaC13H25IN4O3S
Molecular Weight444.34 g/mol
Exact Mass444.07
IUPAC Name1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)NCCc1ccco1.I
InChIInChI=1S/C13H24N4O3S.HI/c1-3-14-13(15-8-7-12-6-5-11-20-12)16-9-10-17-21(18,19)4-2;/h5-6,11,17H,3-4,7-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyFCDFSGNXKYAICX-UHFFFAOYSA-N
XLogP0.93
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 50.93
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'}

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Related Compounds

2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354375
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-(2-phenylethyl)guanidine
CID 111134273
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111400152
tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111838866
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111355524
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pent-3-enylguanidine
CID 111587903
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111831066
ethyl 4-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111356097
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831077
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111355676
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111499619

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111354201) is 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)CC)NCCc1ccco1.I.
What is the InChIKey of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FCDFSGNXKYAICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S.HI/c1-3-14-13(15-8-7-12-6-5-11-20-12)16-9-10-17-21(18,19)4-2;/h5-6,11,17H,3-4,7-10H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 444.34 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111354201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).