1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C18H24IN3O2S — CID 111799731

IUPAC1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccccc2CS(C)(=O)=O)c1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-3-14-7-6-10-17(11-14)21-18(19)20-12-15-8-4-5-9-16(15)13-24(2,22)23;/h4-11H,3,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyNCRKLNZDSTUUGZ-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.34
Rot. Bonds6

About 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111799731) has the molecular formula C18H24IN3O2S and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111799731
Molecular FormulaC18H24IN3O2S
Molecular Weight473.38 g/mol
Exact Mass473.06
IUPAC Name1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccccc2CS(C)(=O)=O)c1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-3-14-7-6-10-17(11-14)21-18(19)20-12-15-8-4-5-9-16(15)13-24(2,22)23;/h4-11H,3,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyNCRKLNZDSTUUGZ-UHFFFAOYSA-N
XLogP3.34
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111082238
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037889
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059401
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111799844
1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111099962
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(3-ethylphenyl)-2-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031276

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111799731) is 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2ccccc2CS(C)(=O)=O)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NCRKLNZDSTUUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.HI/c1-3-14-7-6-10-17(11-14)21-18(19)20-12-15-8-4-5-9-16(15)13-24(2,22)23;/h4-11H,3,12-13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111799731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).