2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide

C12H13F3N2O2S — CID 115467994

IUPAC2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1ccc(C(N)=S)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c1-6(11(18)17-2)19-9-4-3-7(10(16)20)5-8(9)12(13,14)15/h3-6H,1-2H3,(H2,16,20)(H,17,18)
InChIKeyAAJKHYLZEAHEDA-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.85
Rot. Bonds4

About 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide

2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide (PubChem CID 115467994) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
PubChem CID115467994
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1ccc(C(N)=S)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c1-6(11(18)17-2)19-9-4-3-7(10(16)20)5-8(9)12(13,14)15/h3-6H,1-2H3,(H2,16,20)(H,17,18)
InChIKeyAAJKHYLZEAHEDA-UHFFFAOYSA-N
XLogP1.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
CID 107656615
1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone
CID 118619612
2-[4-amino-2-(trifluoromethyl)phenoxy]-N-propylpropanamide
CID 61388884
2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
CID 55133621
4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467987
2-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-N-ethylpropanamide
CID 63320637
2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide
CID 43116873
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
CID 115467582
N'-[2-(2,3-dimethylphenoxy)propanoyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide
CID 60596269
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
CID 66277832
4-(trifluoromethoxy)-3-(trifluoromethyl)benzamide
CID 170999511

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
The IUPAC name of 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide (CID 115467994) is 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide.
What is the SMILES notation for 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
The canonical SMILES for 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide is CNC(=O)C(C)Oc1ccc(C(N)=S)cc1C(F)(F)F.
What is the InChIKey of 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
The InChIKey is AAJKHYLZEAHEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-6(11(18)17-2)19-9-4-3-7(10(16)20)5-8(9)12(13,14)15/h3-6H,1-2H3,(H2,16,20)(H,17,18).
What are the key properties of 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide has a molecular weight of 306.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide is sourced from PubChem (CID 115467994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).