1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide

C18H31ClIN3O2S2 — CID 111634906

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C18H30ClN3O2S2.HI/c1-5-20-17(22-14-18(2,3)10-13-26(4,23)24)21-11-12-25-16-8-6-15(19)7-9-16;/h6-9H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyQOLMRUYRUPKDCX-UHFFFAOYSA-N
MW547.96 g/mol
LogP4.07
Rot. Bonds10

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111634906) has the molecular formula C18H31ClIN3O2S2 and a molecular weight of 547.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
PubChem CID111634906
Molecular FormulaC18H31ClIN3O2S2
Molecular Weight547.96 g/mol
Exact Mass547.06
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C18H30ClN3O2S2.HI/c1-5-20-17(22-14-18(2,3)10-13-26(4,23)24)21-11-12-25-16-8-6-15(19)7-9-16;/h6-9H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyQOLMRUYRUPKDCX-UHFFFAOYSA-N
XLogP4.07
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.96
LogP ≤ 54.07
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-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111786233
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111372383
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111372333
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111371766
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111635182
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111372251
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111786275
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111987351

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide (CID 111634906) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCSc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is QOLMRUYRUPKDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN3O2S2.HI/c1-5-20-17(22-14-18(2,3)10-13-26(4,23)24)21-11-12-25-16-8-6-15(19)7-9-16;/h6-9H,5,10-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 547.96 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111634906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).