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

C16H24F3N3OS — CID 111832505

IUPAC1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCS(=O)C(C)(C)C)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H24F3N3OS/c1-15(2,3)24(23)10-9-21-14(20-4)22-11-12-5-7-13(8-6-12)16(17,18)19/h5-8H,9-11H2,1-4H3,(H2,20,21,22)
InChIKeyICRBQMUBZRGNTA-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.92
Rot. Bonds5

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

1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111832505) has the molecular formula C16H24F3N3OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111832505
Molecular FormulaC16H24F3N3OS
Molecular Weight363.45 g/mol
Exact Mass363.16
IUPAC Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCS(=O)C(C)(C)C)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H24F3N3OS/c1-15(2,3)24(23)10-9-21-14(20-4)22-11-12-5-7-13(8-6-12)16(17,18)19/h5-8H,9-11H2,1-4H3,(H2,20,21,22)
InChIKeyICRBQMUBZRGNTA-UHFFFAOYSA-N
XLogP2.92
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.92
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-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)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

Related Compounds

1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111827508
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111832364
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420753
N-[3-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide
CID 111421127
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520930
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420374
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111832505) is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCCS(=O)C(C)(C)C)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is ICRBQMUBZRGNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3OS/c1-15(2,3)24(23)10-9-21-14(20-4)22-11-12-5-7-13(8-6-12)16(17,18)19/h5-8H,9-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 363.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111832505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).