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

C15H22F3N3S — CID 111627964

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3S/c1-19-14(20-8-3-4-9-22-2)21-11-12-6-5-7-13(10-12)15(16,17)18/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,19,20,21)
InChIKeyBDRNXMMINXCLLP-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.51
Rot. Bonds7

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

2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111627964) has the molecular formula C15H22F3N3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111627964
Molecular FormulaC15H22F3N3S
Molecular Weight333.42 g/mol
Exact Mass333.15
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3S/c1-19-14(20-8-3-4-9-22-2)21-11-12-6-5-7-13(10-12)15(16,17)18/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,19,20,21)
InChIKeyBDRNXMMINXCLLP-UHFFFAOYSA-N
XLogP3.51
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.51
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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Related Compounds

1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267383
N-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111626250
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111829919
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111626304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111627964) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCCCCSC)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is BDRNXMMINXCLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3S/c1-19-14(20-8-3-4-9-22-2)21-11-12-6-5-7-13(10-12)15(16,17)18/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 333.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111627964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).