1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine

C11H14F3N3OS — CID 121451079

IUPAC1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1ccc(OC)cc1SC(F)(F)F
InChIInChI=1S/C11H14F3N3OS/c1-17(10(15)16)6-7-3-4-8(18-2)5-9(7)19-11(12,13)14/h3-5H,6H2,1-2H3,(H3,15,16)
InChIKeyFEHHYJXOUBYIMO-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.63
Rot. Bonds4

About 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine

1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine (PubChem CID 121451079) has the molecular formula C11H14F3N3OS and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine
PubChem CID121451079
Molecular FormulaC11H14F3N3OS
Molecular Weight293.31 g/mol
Exact Mass293.08
IUPAC Name1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1ccc(OC)cc1SC(F)(F)F
InChIInChI=1S/C11H14F3N3OS/c1-17(10(15)16)6-7-3-4-8(18-2)5-9(7)19-11(12,13)14/h3-5H,6H2,1-2H3,(H3,15,16)
InChIKeyFEHHYJXOUBYIMO-UHFFFAOYSA-N
XLogP2.63
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.63
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-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine?
The IUPAC name of 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine (CID 121451079) is 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine?
The canonical SMILES for 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine is [H]/N=C(\N)N(C)Cc1ccc(OC)cc1SC(F)(F)F.
What is the InChIKey of 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine?
The InChIKey is FEHHYJXOUBYIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3OS/c1-17(10(15)16)6-7-3-4-8(18-2)5-9(7)19-11(12,13)14/h3-5H,6H2,1-2H3,(H3,15,16).
What are the key properties of 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine?
1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine has a molecular weight of 293.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine is sourced from PubChem (CID 121451079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).