1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C17H31IN4O2S2 — CID 111372898

IUPAC1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCSc1ccccc1.I
InChIInChI=1S/C17H30N4O2S2.HI/c1-4-18-17(19-12-9-14-21(3)25(22,23)5-2)20-13-15-24-16-10-7-6-8-11-16;/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyGDIMKLDODTUZRZ-UHFFFAOYSA-N
MW514.50 g/mol
LogP2.62
Rot. Bonds11

About 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111372898) has the molecular formula C17H31IN4O2S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111372898
Molecular FormulaC17H31IN4O2S2
Molecular Weight514.50 g/mol
Exact Mass514.09
IUPAC Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCSc1ccccc1.I
InChIInChI=1S/C17H30N4O2S2.HI/c1-4-18-17(19-12-9-14-21(3)25(22,23)5-2)20-13-15-24-16-10-7-6-8-11-16;/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyGDIMKLDODTUZRZ-UHFFFAOYSA-N
XLogP2.62
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005993
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417896
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373575
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339500
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342626
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978644
N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide
CID 111373562
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409434

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111372898) is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCSc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is GDIMKLDODTUZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S2.HI/c1-4-18-17(19-12-9-14-21(3)25(22,23)5-2)20-13-15-24-16-10-7-6-8-11-16;/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111372898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).