1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine

C11H14F3N3S — CID 121451232

IUPAC1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(CC)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C11H14F3N3S/c1-2-17(10(15)16)7-8-5-3-4-6-9(8)18-11(12,13)14/h3-6H,2,7H2,1H3,(H3,15,16)
InChIKeyKQOZUBCEHCPSKX-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.01
Rot. Bonds4

About 1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine

1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (PubChem CID 121451232) has the molecular formula C11H14F3N3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
PubChem CID121451232
Molecular FormulaC11H14F3N3S
Molecular Weight277.31 g/mol
Exact Mass277.09
IUPAC Name1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(CC)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C11H14F3N3S/c1-2-17(10(15)16)7-8-5-3-4-6-9(8)18-11(12,13)14/h3-6H,2,7H2,1H3,(H3,15,16)
InChIKeyKQOZUBCEHCPSKX-UHFFFAOYSA-N
XLogP3.01
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.01
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-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (CID 121451232) is 1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is [H]/N=C(\N)N(CC)Cc1ccccc1SC(F)(F)F.
What is the InChIKey of 1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The InChIKey is KQOZUBCEHCPSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3S/c1-2-17(10(15)16)7-8-5-3-4-6-9(8)18-11(12,13)14/h3-6H,2,7H2,1H3,(H3,15,16).
What are the key properties of 1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine has a molecular weight of 277.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is sourced from PubChem (CID 121451232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).