3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide

C12H15FN2O2S — CID 113399765

IUPAC3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide
SMILESCCOc1ccc(NC(=O)C(C)C(N)=S)cc1F
InChIInChI=1S/C12H15FN2O2S/c1-3-17-10-5-4-8(6-9(10)13)15-12(16)7(2)11(14)18/h4-7H,3H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyYHVISAHEZPWOOM-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.09
Rot. Bonds5

About 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide

3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide (PubChem CID 113399765) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide
PubChem CID113399765
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide
SMILESCCOc1ccc(NC(=O)C(C)C(N)=S)cc1F
InChIInChI=1S/C12H15FN2O2S/c1-3-17-10-5-4-8(6-9(10)13)15-12(16)7(2)11(14)18/h4-7H,3H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyYHVISAHEZPWOOM-UHFFFAOYSA-N
XLogP2.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.09
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

(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
CID 113264021
2-bromo-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 107905692
1-(4-ethoxy-3-fluorophenyl)-3-propan-2-ylurea
CID 47307419
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
3-amino-2-methyl-3-sulfanylidene-N-(3,4,5-trifluorophenyl)propanamide
CID 55119171
3-amino-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 96672740
2-(4-ethoxy-3-fluoroanilino)-N-methylpropanamide
CID 113399730
N-(4-ethoxy-3-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 115733830
3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide
CID 114250349
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393
2-(4-aminophenyl)-N-(4-ethoxy-3-fluorophenyl)acetamide
CID 115738458
N-(4-ethoxy-3-methylphenyl)-2-(2-fluorophenyl)propanamide
CID 86902867

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide (CID 113399765) is 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide is CCOc1ccc(NC(=O)C(C)C(N)=S)cc1F.
What is the InChIKey of 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide?
The InChIKey is YHVISAHEZPWOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-3-17-10-5-4-8(6-9(10)13)15-12(16)7(2)11(14)18/h4-7H,3H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide?
3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide has a molecular weight of 270.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 113399765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).