2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine

C12H16F3N3O3S — CID 111067182

IUPAC2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCS(=O)(=O)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3O3S/c1-22(19,20)8-2-7-17-11(16)18-9-3-5-10(6-4-9)21-12(13,14)15/h3-6H,2,7-8H2,1H3,(H3,16,17,18)
InChIKeyZBTNXJMLXXBINB-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.75
Rot. Bonds6

About 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine

2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111067182) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111067182
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Name2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCS(=O)(=O)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3O3S/c1-22(19,20)8-2-7-17-11(16)18-9-3-5-10(6-4-9)21-12(13,14)15/h3-6H,2,7-8H2,1H3,(H3,16,17,18)
InChIKeyZBTNXJMLXXBINB-UHFFFAOYSA-N
XLogP1.75
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]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

2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819790
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
3-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propan-2-ylpropanamide
CID 111043500
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111067182) is 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine is CS(=O)(=O)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is ZBTNXJMLXXBINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-22(19,20)8-2-7-17-11(16)18-9-3-5-10(6-4-9)21-12(13,14)15/h3-6H,2,7-8H2,1H3,(H3,16,17,18).
What are the key properties of 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 339.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111067182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).