2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H21F3IN3O2S — CID 111420374

IUPAC2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H20F3N3O2S.HI/c1-22-17(23-11-13-3-7-15(8-4-13)18(19,20)21)24-12-14-5-9-16(10-6-14)27(2,25)26;/h3-10H,11-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyFSRWYDRKIBBDOS-UHFFFAOYSA-N
MW527.35 g/mol
LogP3.59
Rot. Bonds5

About 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420374) has the molecular formula C18H21F3IN3O2S and a molecular weight of 527.35 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111420374
Molecular FormulaC18H21F3IN3O2S
Molecular Weight527.35 g/mol
Exact Mass527.04
IUPAC Name2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H20F3N3O2S.HI/c1-22-17(23-11-13-3-7-15(8-4-13)18(19,20)21)24-12-14-5-9-16(10-6-14)27(2,25)26;/h3-10H,11-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyFSRWYDRKIBBDOS-UHFFFAOYSA-N
XLogP3.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.35
LogP ≤ 53.59
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

1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109464975
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111635036
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520930
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295581
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420592
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
2-methyl-1-prop-2-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111419988
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111611926
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420877

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420374) is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FSRWYDRKIBBDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S.HI/c1-22-17(23-11-13-3-7-15(8-4-13)18(19,20)21)24-12-14-5-9-16(10-6-14)27(2,25)26;/h3-10H,11-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).