2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C15H20F3N3S — CID 111267383

IUPAC2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC=CCSCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3N3S/c1-3-8-22-9-7-20-14(19-2)21-11-12-5-4-6-13(10-12)15(16,17)18/h3-6,10H,1,7-9,11H2,2H3,(H2,19,20,21)
InChIKeyATPCDKIFFNLYJF-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.29
Rot. Bonds7

About 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267383) has the molecular formula C15H20F3N3S and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267383
Molecular FormulaC15H20F3N3S
Molecular Weight331.41 g/mol
Exact Mass331.13
IUPAC Name2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC=CCSCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3N3S/c1-3-8-22-9-7-20-14(19-2)21-11-12-5-4-6-13(10-12)15(16,17)18/h3-6,10H,1,7-9,11H2,2H3,(H2,19,20,21)
InChIKeyATPCDKIFFNLYJF-UHFFFAOYSA-N
XLogP3.29
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111901090
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
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-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111844851
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111948705
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267383) is 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C=CCSCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is ATPCDKIFFNLYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3S/c1-3-8-22-9-7-20-14(19-2)21-11-12-5-4-6-13(10-12)15(16,17)18/h3-6,10H,1,7-9,11H2,2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 331.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).