3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide

C13H17F3N2S — CID 103368674

IUPAC3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide
SMILESCc1ccc(N(C)CC(C(N)=S)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H17F3N2S/c1-8-4-5-11(9(2)6-8)18(3)7-10(12(17)19)13(14,15)16/h4-6,10H,7H2,1-3H3,(H2,17,19)
InChIKeyDKPIFUMKEMLPQX-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.20
Rot. Bonds4

About 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide

3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide (PubChem CID 103368674) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide
PubChem CID103368674
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide
SMILESCc1ccc(N(C)CC(C(N)=S)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H17F3N2S/c1-8-4-5-11(9(2)6-8)18(3)7-10(12(17)19)13(14,15)16/h4-6,10H,7H2,1-3H3,(H2,17,19)
InChIKeyDKPIFUMKEMLPQX-UHFFFAOYSA-N
XLogP3.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.20
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-bromo-3-(N,2,4-trimethylanilino)propan-2-ol
CID 112561545
3,3,3-trifluoro-2-[(4-methyl-2-oxo-1-pyridinyl)methyl]propanethioamide
CID 103368934
1-(N,2,4-trimethylanilino)pentan-2-ol
CID 62041498
3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide
CID 103368587
1-N-(2,4-dimethylphenyl)-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452350
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865
2-methyl-2-(N,2,4-trimethylanilino)propan-1-ol
CID 115133229
2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
CID 103369023
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-3,3,3-trifluoropropanethioamide
CID 103368657
1-(N,2,5-trimethylanilino)propan-2-ol
CID 82112048
3-amino-N-(2,4-dimethylphenyl)-N-methylbutanamide
CID 115154049

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide (CID 103368674) is 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide is Cc1ccc(N(C)CC(C(N)=S)C(F)(F)F)c(C)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide?
The InChIKey is DKPIFUMKEMLPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-8-4-5-11(9(2)6-8)18(3)7-10(12(17)19)13(14,15)16/h4-6,10H,7H2,1-3H3,(H2,17,19).
What are the key properties of 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide?
3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide has a molecular weight of 290.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide is sourced from PubChem (CID 103368674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).