2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide

C13H17F3N2S — CID 103368485

IUPAC2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCN(CC(C(N)=S)C(F)(F)F)c1ccccc1C
InChIInChI=1S/C13H17F3N2S/c1-3-18(11-7-5-4-6-9(11)2)8-10(12(17)19)13(14,15)16/h4-7,10H,3,8H2,1-2H3,(H2,17,19)
InChIKeyJIFIVWJZYMFENC-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.29
Rot. Bonds5

About 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide

2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368485) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368485
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCN(CC(C(N)=S)C(F)(F)F)c1ccccc1C
InChIInChI=1S/C13H17F3N2S/c1-3-18(11-7-5-4-6-9(11)2)8-10(12(17)19)13(14,15)16/h4-7,10H,3,8H2,1-2H3,(H2,17,19)
InChIKeyJIFIVWJZYMFENC-UHFFFAOYSA-N
XLogP3.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.29
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

1-(N-ethyl-2-methylanilino)-3-sulfanylpropan-2-ol
CID 174382488
1-(N-ethyl-2-methylanilino)pentan-2-ol
CID 62041707
3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide
CID 103368674
4-(N-ethyl-2-methylanilino)-3-hydroxybutanoic acid
CID 82777293
1-(3,4-dimethylphenyl)-2-(N-ethyl-2-methylanilino)ethanol
CID 63473038
N'-ethyl-N'-(2-methylphenyl)-1-thiophen-2-ylethane-1,2-diamine
CID 113279380
3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide
CID 103368571
3-(N-ethylanilino)-2-methylpropanethioamide
CID 43367738
2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 61437567
3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide
CID 103368583
N'-ethyl-2-methylidene-N'-(2-methylphenyl)propane-1,3-diamine
CID 103069098
4-(N-ethyl-2-methylanilino)-3-(propylamino)butan-1-ol
CID 64897313

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide (CID 103368485) is 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide is CCN(CC(C(N)=S)C(F)(F)F)c1ccccc1C.
What is the InChIKey of 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is JIFIVWJZYMFENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-3-18(11-7-5-4-6-9(11)2)8-10(12(17)19)13(14,15)16/h4-7,10H,3,8H2,1-2H3,(H2,17,19).
What are the key properties of 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide?
2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 290.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-2-methylanilino)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).