2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C14H20F3N3O3S — CID 111847479

IUPAC2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H20F3N3O3S/c1-18-13(19-8-5-9-24(2,21)22)20-10-11-6-3-4-7-12(11)23-14(15,16)17/h3-4,6-7H,5,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyYDNYAXWYRKLZNF-UHFFFAOYSA-N
MW367.39 g/mol
LogP1.68
Rot. Bonds7

About 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111847479) has the molecular formula C14H20F3N3O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111847479
Molecular FormulaC14H20F3N3O3S
Molecular Weight367.39 g/mol
Exact Mass367.12
IUPAC Name2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H20F3N3O3S/c1-18-13(19-8-5-9-24(2,21)22)20-10-11-6-3-4-7-12(11)23-14(15,16)17/h3-4,6-7H,5,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyYDNYAXWYRKLZNF-UHFFFAOYSA-N
XLogP1.68
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.68
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'}

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Related Compounds

1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848151
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111881030
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847903
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847619
1-[2-(diethylamino)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848271
2-methyl-1-[2-(4-sulfamoylphenyl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848010

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111847479) is 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(\NCCCS(C)(=O)=O)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is YDNYAXWYRKLZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3S/c1-18-13(19-8-5-9-24(2,21)22)20-10-11-6-3-4-7-12(11)23-14(15,16)17/h3-4,6-7H,5,8-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 367.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111847479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).