1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C15H27IN4O2S2 — CID 111677157

IUPAC1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-4-16-15(17-10-11-19-23(3,20)21)18-12-13(2)22-14-8-6-5-7-9-14;/h5-9,13,19H,4,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyAHJSKYKWLCRZEF-UHFFFAOYSA-N
MW486.45 g/mol
LogP1.89
Rot. Bonds9

About 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111677157) has the molecular formula C15H27IN4O2S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111677157
Molecular FormulaC15H27IN4O2S2
Molecular Weight486.45 g/mol
Exact Mass486.06
IUPAC Name1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-4-16-15(17-10-11-19-23(3,20)21)18-12-13(2)22-14-8-6-5-7-9-14;/h5-9,13,19H,4,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyAHJSKYKWLCRZEF-UHFFFAOYSA-N
XLogP1.89
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 51.89
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-ethyl-2-(2-phenylsulfanylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111676697
N-[2-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111677179
1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496122
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111356789
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111987659
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557554
1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111495561
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111665389
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
CID 111677534

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111677157) is 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)Sc1ccccc1)NCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is AHJSKYKWLCRZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S2.HI/c1-4-16-15(17-10-11-19-23(3,20)21)18-12-13(2)22-14-8-6-5-7-9-14;/h5-9,13,19H,4,10-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 486.45 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111677157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).