2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C15H27IN4O3S2 — CID 111704506

IUPAC2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCOCC1)NCC(C)c1ccsc1.I
InChIInChI=1S/C15H26N4O3S2.HI/c1-13(14-3-9-23-12-14)11-18-15(16-2)17-4-10-24(20,21)19-5-7-22-8-6-19;/h3,9,12-13H,4-8,10-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyKNFYFYTUNXCTCR-UHFFFAOYSA-N
MW502.44 g/mol
LogP1.30
Rot. Bonds7

About 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704506) has the molecular formula C15H27IN4O3S2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111704506
Molecular FormulaC15H27IN4O3S2
Molecular Weight502.44 g/mol
Exact Mass502.06
IUPAC Name2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCOCC1)NCC(C)c1ccsc1.I
InChIInChI=1S/C15H26N4O3S2.HI/c1-13(14-3-9-23-12-14)11-18-15(16-2)17-4-10-24(20,21)19-5-7-22-8-6-19;/h3,9,12-13H,4-8,10-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyKNFYFYTUNXCTCR-UHFFFAOYSA-N
XLogP1.30
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 51.30
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

2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653
2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 110978153
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702765
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
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
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704681
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704203
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703142
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704547
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704293
1-hexyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111161840

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704506) is 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CCOCC1)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is KNFYFYTUNXCTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S2.HI/c1-13(14-3-9-23-12-14)11-18-15(16-2)17-4-10-24(20,21)19-5-7-22-8-6-19;/h3,9,12-13H,4-8,10-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).