1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C17H21F3N4O2S2 — CID 111268085

IUPAC1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C17H21F3N4O2S2/c1-21-16(22-10-12-5-4-6-13(9-12)17(18,19)20)23-11-14-7-8-15(27-14)28(25,26)24(2)3/h4-9H,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyQUCVFIUKEHUEHN-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.88
Rot. Bonds6

About 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111268085) has the molecular formula C17H21F3N4O2S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111268085
Molecular FormulaC17H21F3N4O2S2
Molecular Weight434.51 g/mol
Exact Mass434.11
IUPAC Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C17H21F3N4O2S2/c1-21-16(22-10-12-5-4-6-13(9-12)17(18,19)20)23-11-14-7-8-15(27-14)28(25,26)24(2)3/h4-9H,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyQUCVFIUKEHUEHN-UHFFFAOYSA-N
XLogP2.88
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875966
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232739
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625250
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853283
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244881
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607007
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
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393866

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111268085) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1ccc(S(=O)(=O)N(C)C)s1.
What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is QUCVFIUKEHUEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S2/c1-21-16(22-10-12-5-4-6-13(9-12)17(18,19)20)23-11-14-7-8-15(27-14)28(25,26)24(2)3/h4-9H,10-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 434.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111268085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).