2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C14H20F3N3S — CID 111295981

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCSC)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3S/c1-18-13(20-9-10-21-2)19-8-7-11-3-5-12(6-4-11)14(15,16)17/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyCJAJLGCMZNSKJG-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.78
Rot. Bonds6

About 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295981) has the molecular formula C14H20F3N3S and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295981
Molecular FormulaC14H20F3N3S
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCSC)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3S/c1-18-13(20-9-10-21-2)19-8-7-11-3-5-12(6-4-11)14(15,16)17/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyCJAJLGCMZNSKJG-UHFFFAOYSA-N
XLogP2.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295981) is 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is C/N=C(\NCCSC)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is CJAJLGCMZNSKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3S/c1-18-13(20-9-10-21-2)19-8-7-11-3-5-12(6-4-11)14(15,16)17/h3-6H,7-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 319.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).