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

C10H12F3N3S — CID 121451072

IUPAC1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(C)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C10H12F3N3S/c1-16(9(14)15)6-7-4-2-3-5-8(7)17-10(11,12)13/h2-5H,6H2,1H3,(H3,14,15)
InChIKeyAHBBFQLPNRYVTK-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.62
Rot. Bonds3

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

1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (PubChem CID 121451072) has the molecular formula C10H12F3N3S and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
PubChem CID121451072
Molecular FormulaC10H12F3N3S
Molecular Weight263.29 g/mol
Exact Mass263.07
IUPAC Name1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(C)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C10H12F3N3S/c1-16(9(14)15)6-7-4-2-3-5-8(7)17-10(11,12)13/h2-5H,6H2,1H3,(H3,14,15)
InChIKeyAHBBFQLPNRYVTK-UHFFFAOYSA-N
XLogP2.62
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.62
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-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The IUPAC name of 1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (CID 121451072) is 1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is [H]/N=C(\N)N(C)Cc1ccccc1SC(F)(F)F.
What is the InChIKey of 1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The InChIKey is AHBBFQLPNRYVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3S/c1-16(9(14)15)6-7-4-2-3-5-8(7)17-10(11,12)13/h2-5H,6H2,1H3,(H3,14,15).
What are the key properties of 1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine has a molecular weight of 263.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is sourced from PubChem (CID 121451072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).