1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

C15H26ClIN4O2S2 — CID 111371766

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C15H25ClN4O2S2.HI/c1-3-17-15(18-9-4-10-20-24(2,21)22)19-11-12-23-14-7-5-13(16)6-8-14;/h5-8,20H,3-4,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyIURJQMFEAGQECZ-UHFFFAOYSA-N
MW520.89 g/mol
LogP2.54
Rot. Bonds10

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (PubChem CID 111371766) has the molecular formula C15H26ClIN4O2S2 and a molecular weight of 520.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
PubChem CID111371766
Molecular FormulaC15H26ClIN4O2S2
Molecular Weight520.89 g/mol
Exact Mass520.02
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C15H25ClN4O2S2.HI/c1-3-17-15(18-9-4-10-20-24(2,21)22)19-11-12-23-14-7-5-13(16)6-8-14;/h5-8,20H,3-4,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyIURJQMFEAGQECZ-UHFFFAOYSA-N
XLogP2.54
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.89
LogP ≤ 52.54
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-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111372383
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111311045
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111372333
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343741
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111786233
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634906
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972667
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111720229
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111372251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (CID 111371766) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is CCN/C(=N\CCCNS(C)(=O)=O)NCCSc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The InChIKey is IURJQMFEAGQECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O2S2.HI/c1-3-17-15(18-9-4-10-20-24(2,21)22)19-11-12-23-14-7-5-13(16)6-8-14;/h5-8,20H,3-4,9-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide has a molecular weight of 520.89 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111371766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).