1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C16H24F3N3O2S — CID 111573701

IUPAC1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H24F3N3O2S/c1-15(2,3)25(23,24)9-8-21-14(20-4)22-11-12-6-5-7-13(10-12)16(17,18)19/h5-7,10H,8-9,11H2,1-4H3,(H2,20,21,22)
InChIKeySKIOHDIDRIDVEQ-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.58
Rot. Bonds5

About 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111573701) has the molecular formula C16H24F3N3O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111573701
Molecular FormulaC16H24F3N3O2S
Molecular Weight379.45 g/mol
Exact Mass379.15
IUPAC Name1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H24F3N3O2S/c1-15(2,3)25(23,24)9-8-21-14(20-4)22-11-12-6-5-7-13(10-12)16(17,18)19/h5-7,10H,8-9,11H2,1-4H3,(H2,20,21,22)
InChIKeySKIOHDIDRIDVEQ-UHFFFAOYSA-N
XLogP2.58
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.58
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'}

Analyze 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111578370
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-(3-benzylsulfonylpropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268154
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573883
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267426
tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
CID 111783667
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111573701) is 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is SKIOHDIDRIDVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2S/c1-15(2,3)25(23,24)9-8-21-14(20-4)22-11-12-6-5-7-13(10-12)16(17,18)19/h5-7,10H,8-9,11H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 379.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111573701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).