3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide

C11H13FN2O2S — CID 43609488

IUPAC3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
SMILESCC(COc1cccc(F)c1C(N)=S)C(N)=O
InChIInChI=1S/C11H13FN2O2S/c1-6(10(13)15)5-16-8-4-2-3-7(12)9(8)11(14)17/h2-4,6H,5H2,1H3,(H2,13,15)(H2,14,17)
InChIKeySAVLKZMBHMIOAI-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.96
Rot. Bonds5

About 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide

3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide (PubChem CID 43609488) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound Name3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
PubChem CID43609488
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
SMILESCC(COc1cccc(F)c1C(N)=S)C(N)=O
InChIInChI=1S/C11H13FN2O2S/c1-6(10(13)15)5-16-8-4-2-3-7(12)9(8)11(14)17/h2-4,6H,5H2,1H3,(H2,13,15)(H2,14,17)
InChIKeySAVLKZMBHMIOAI-UHFFFAOYSA-N
XLogP0.96
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.96
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-fluoro-6-(2-methylpentoxy)benzenecarbothioamide
CID 62266227
2-(2-carbamothioyl-3-fluorophenoxy)propanamide
CID 43609505
methyl 3-(2-carbamoyl-3-fluorophenoxy)-2-methylpropanoate
CID 43609465
N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide
CID 43609385
3-(2-hydroxyphenoxy)-2-methylpropanamide
CID 43312348
2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide
CID 54937287
methyl 2-acetamido-3-(2-carbamoyl-3-fluorophenoxy)propanoate
CID 65441606
2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
CID 112612114
2-(2-carbamothioyl-3-fluorophenoxy)-N,N-dimethylpropanamide
CID 43609423
3-(3-amino-2-methylphenoxy)-2-methylpropanamide
CID 43437797
3-(2-ethylphenoxy)-2-methylpropanamide
CID 64765862
2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 55108152

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide?
The IUPAC name of 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide (CID 43609488) is 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide.
What is the SMILES notation for 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide?
The canonical SMILES for 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide is CC(COc1cccc(F)c1C(N)=S)C(N)=O.
What is the InChIKey of 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide?
The InChIKey is SAVLKZMBHMIOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-6(10(13)15)5-16-8-4-2-3-7(12)9(8)11(14)17/h2-4,6H,5H2,1H3,(H2,13,15)(H2,14,17).
What are the key properties of 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide?
3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide has a molecular weight of 256.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 43609488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).