1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine

C12H16F3N3S — CID 121451304

IUPAC1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(CC)Cc1c(C)cccc1SC(F)(F)F
InChIInChI=1S/C12H16F3N3S/c1-3-18(11(16)17)7-9-8(2)5-4-6-10(9)19-12(13,14)15/h4-6H,3,7H2,1-2H3,(H3,16,17)
InChIKeyMWYZAELVVJUDGJ-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.32
Rot. Bonds4

About 1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine

1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (PubChem CID 121451304) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
PubChem CID121451304
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(CC)Cc1c(C)cccc1SC(F)(F)F
InChIInChI=1S/C12H16F3N3S/c1-3-18(11(16)17)7-9-8(2)5-4-6-10(9)19-12(13,14)15/h4-6H,3,7H2,1-2H3,(H3,16,17)
InChIKeyMWYZAELVVJUDGJ-UHFFFAOYSA-N
XLogP3.32
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.32
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'}

Analyze 1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine 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-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (CID 121451304) is 1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is [H]/N=C(\N)N(CC)Cc1c(C)cccc1SC(F)(F)F.
What is the InChIKey of 1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The InChIKey is MWYZAELVVJUDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-3-18(11(16)17)7-9-8(2)5-4-6-10(9)19-12(13,14)15/h4-6H,3,7H2,1-2H3,(H3,16,17).
What are the key properties of 1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
1-ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine has a molecular weight of 291.34 g/mol, XLogP of 3.32, 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-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is sourced from PubChem (CID 121451304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).