1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C18H23ClIN3O2S2 — CID 111371946

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccc(Cl)cc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H22ClN3O2S2.HI/c1-20-18(21-11-12-25-16-7-5-15(19)6-8-16)22-13-14-3-9-17(10-4-14)26(2,23)24;/h3-10H,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyHGBZPFZGCVRLKX-UHFFFAOYSA-N
MW539.89 g/mol
LogP3.82
Rot. Bonds7

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111371946) has the molecular formula C18H23ClIN3O2S2 and a molecular weight of 539.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111371946
Molecular FormulaC18H23ClIN3O2S2
Molecular Weight539.89 g/mol
Exact Mass539.00
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccc(Cl)cc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H22ClN3O2S2.HI/c1-20-18(21-11-12-25-16-7-5-15(19)6-8-16)22-13-14-3-9-17(10-4-14)26(2,23)24;/h3-10H,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyHGBZPFZGCVRLKX-UHFFFAOYSA-N
XLogP3.82
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.89
LogP ≤ 53.82
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

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372870
4-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111371896
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111372037
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373423
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111372206
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111371922
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111371946) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCSc1ccc(Cl)cc1)NCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HGBZPFZGCVRLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S2.HI/c1-20-18(21-11-12-25-16-7-5-15(19)6-8-16)22-13-14-3-9-17(10-4-14)26(2,23)24;/h3-10H,11-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 539.89 g/mol, XLogP of 3.82, 7 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-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111371946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).