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

C12H15F3N2S — CID 55011184

IUPAC3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1cccc(C(N)=S)c1)CC(F)(F)F
InChIInChI=1S/C12H15F3N2S/c1-2-17(8-12(13,14)15)7-9-4-3-5-10(6-9)11(16)18/h3-6H,2,7-8H2,1H3,(H2,16,18)
InChIKeyMTFBKYBXQCZUQP-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.70
Rot. Bonds5

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

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (PubChem CID 55011184) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
PubChem CID55011184
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1cccc(C(N)=S)c1)CC(F)(F)F
InChIInChI=1S/C12H15F3N2S/c1-2-17(8-12(13,14)15)7-9-4-3-5-10(6-9)11(16)18/h3-6H,2,7-8H2,1H3,(H2,16,18)
InChIKeyMTFBKYBXQCZUQP-UHFFFAOYSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.70
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
3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43459084
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
N-ethyl-2,2,2-trifluoro-N-[[3-(methylaminomethyl)phenyl]methyl]ethanamine
CID 62426446
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624002
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide
CID 62894793
3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 107479915
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
CID 54984391
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline
CID 55008961

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (CID 55011184) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is CCN(Cc1cccc(C(N)=S)c1)CC(F)(F)F.
What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is MTFBKYBXQCZUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c1-2-17(8-12(13,14)15)7-9-4-3-5-10(6-9)11(16)18/h3-6H,2,7-8H2,1H3,(H2,16,18).
What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 276.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 55011184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).