1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C14H27IN4O2S2 — CID 111702765

IUPAC1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCC(C)c1ccsc1.I
InChIInChI=1S/C14H26N4O2S2.HI/c1-4-22(19,20)18-8-5-7-16-14(15-3)17-10-12(2)13-6-9-21-11-13;/h6,9,11-12,18H,4-5,7-8,10H2,1-3H3,(H2,15,16,17);1H
InChIKeyOQSIQYQBSNXGMX-UHFFFAOYSA-N
MW474.43 g/mol
LogP1.96
Rot. Bonds9

About 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111702765) has the molecular formula C14H27IN4O2S2 and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111702765
Molecular FormulaC14H27IN4O2S2
Molecular Weight474.43 g/mol
Exact Mass474.06
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCC(C)c1ccsc1.I
InChIInChI=1S/C14H26N4O2S2.HI/c1-4-22(19,20)18-8-5-7-16-14(15-3)17-10-12(2)13-6-9-21-11-13;/h6,9,11-12,18H,4-5,7-8,10H2,1-3H3,(H2,15,16,17);1H
InChIKeyOQSIQYQBSNXGMX-UHFFFAOYSA-N
XLogP1.96
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 51.96
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

1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703727
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
methyl 7-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703909
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653
1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702990
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704707
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702773
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702995
3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111703364

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111702765) is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCS(=O)(=O)NCCCN/C(=N\C)NCC(C)c1ccsc1.I.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is OQSIQYQBSNXGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S2.HI/c1-4-22(19,20)18-8-5-7-16-14(15-3)17-10-12(2)13-6-9-21-11-13;/h6,9,11-12,18H,4-5,7-8,10H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111702765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).