3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide

C11H14F3N3OS — CID 103369484

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide
SMILESCSc1cccc(NCC(/C(N)=N/O)C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3OS/c1-19-8-4-2-3-7(5-8)16-6-9(10(15)17-18)11(12,13)14/h2-5,9,16,18H,6H2,1H3,(H2,15,17)
InChIKeyGQWBMGLQUMFMPZ-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.75
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide (PubChem CID 103369484) has the molecular formula C11H14F3N3OS and a molecular weight of 293.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide
PubChem CID103369484
Molecular FormulaC11H14F3N3OS
Molecular Weight293.31 g/mol
Exact Mass293.08
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide
SMILESCSc1cccc(NCC(/C(N)=N/O)C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3OS/c1-19-8-4-2-3-7(5-8)16-6-9(10(15)17-18)11(12,13)14/h2-5,9,16,18H,6H2,1H3,(H2,15,17)
InChIKeyGQWBMGLQUMFMPZ-UHFFFAOYSA-N
XLogP2.75
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide 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

3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline
CID 28568230
N-(2,2-difluoroethyl)-3-methylsulfanylaniline
CID 60921483
3-[2-(difluoromethylsulfanyl)anilino]-N'-hydroxybutanimidamide
CID 64329013
N'-hydroxy-2-methyl-3-(2,3,5-trifluoroanilino)propanimidamide
CID 64330687
3-methylsulfanyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553966
3-[2-(difluoromethylsulfanyl)anilino]-N'-hydroxypentanimidamide
CID 77025186
2-[2-(difluoromethylsulfanyl)anilino]-N'-hydroxybutanimidamide
CID 77025187
4-[2-(difluoromethylsulfanyl)anilino]-N'-hydroxybutanimidamide
CID 77025188
2-[2-(difluoromethylsulfanyl)anilino]-N'-hydroxypropanimidamide
CID 77025309
N'-hydroxy-2-methyl-3-(2,3,4-trifluoroanilino)propanimidamide
CID 77025313
3-(2,5-difluoroanilino)-N'-hydroxy-2-methylpropanimidamide
CID 77025824
3-(3,4-difluoroanilino)-N'-hydroxy-2-methylpropanimidamide
CID 77026343

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide (CID 103369484) is 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide is CSc1cccc(NCC(/C(N)=N/O)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide?
The InChIKey is GQWBMGLQUMFMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3OS/c1-19-8-4-2-3-7(5-8)16-6-9(10(15)17-18)11(12,13)14/h2-5,9,16,18H,6H2,1H3,(H2,15,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide has a molecular weight of 293.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide is sourced from PubChem (CID 103369484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).