3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide

C11H12F4N2S — CID 60892532

IUPAC3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1F)CC(F)(F)F
InChIInChI=1S/C11H12F4N2S/c1-17(6-11(13,14)15)5-8-3-2-7(10(16)18)4-9(8)12/h2-4H,5-6H2,1H3,(H2,16,18)
InChIKeyFGSHDABUZSOUNQ-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.45
Rot. Bonds4

About 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide

3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (PubChem CID 60892532) has the molecular formula C11H12F4N2S and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
PubChem CID60892532
Molecular FormulaC11H12F4N2S
Molecular Weight280.29 g/mol
Exact Mass280.07
IUPAC Name3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1F)CC(F)(F)F
InChIInChI=1S/C11H12F4N2S/c1-17(6-11(13,14)15)5-8-3-2-7(10(16)18)4-9(8)12/h2-4H,5-6H2,1H3,(H2,16,18)
InChIKeyFGSHDABUZSOUNQ-UHFFFAOYSA-N
XLogP2.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 63275566
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63713588
4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43272120
4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43264198
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107479970

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (CID 60892532) is 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccc(C(N)=S)cc1F)CC(F)(F)F.
What is the InChIKey of 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is FGSHDABUZSOUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2S/c1-17(6-11(13,14)15)5-8-3-2-7(10(16)18)4-9(8)12/h2-4H,5-6H2,1H3,(H2,16,18).
What are the key properties of 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 280.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 60892532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).