1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine

C11H14F3N3S — CID 121451138

IUPAC1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C11H14F3N3S/c1-15-10(16-2)17-7-8-4-3-5-9(6-8)18-11(12,13)14/h3-6H,7H2,1-2H3,(H2,15,16,17)
InChIKeyAISBTQYUNIVEQF-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.59
Rot. Bonds3

About 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine

1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (PubChem CID 121451138) has the molecular formula C11H14F3N3S and a molecular weight of 277.32 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
PubChem CID121451138
Molecular FormulaC11H14F3N3S
Molecular Weight277.32 g/mol
Exact Mass277.09
IUPAC Name1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C11H14F3N3S/c1-15-10(16-2)17-7-8-4-3-5-9(6-8)18-11(12,13)14/h3-6H,7H2,1-2H3,(H2,15,16,17)
InChIKeyAISBTQYUNIVEQF-UHFFFAOYSA-N
XLogP2.59
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (CID 121451138) is 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is C/N=C(\NC)NCc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The InChIKey is AISBTQYUNIVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3S/c1-15-10(16-2)17-7-8-4-3-5-9(6-8)18-11(12,13)14/h3-6H,7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine has a molecular weight of 277.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is sourced from PubChem (CID 121451138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).