3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide

C10H11FN2O2S — CID 114839886

IUPAC3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide
SMILESCOc1cc(NC(=O)CC(N)=S)ccc1F
InChIInChI=1S/C10H11FN2O2S/c1-15-8-4-6(2-3-7(8)11)13-10(14)5-9(12)16/h2-4H,5H2,1H3,(H2,12,16)(H,13,14)
InChIKeyYOXJFSSNKQFTIH-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.45
Rot. Bonds4

About 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide

3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide (PubChem CID 114839886) has the molecular formula C10H11FN2O2S and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide
PubChem CID114839886
Molecular FormulaC10H11FN2O2S
Molecular Weight242.27 g/mol
Exact Mass242.05
IUPAC Name3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide
SMILESCOc1cc(NC(=O)CC(N)=S)ccc1F
InChIInChI=1S/C10H11FN2O2S/c1-15-8-4-6(2-3-7(8)11)13-10(14)5-9(12)16/h2-4H,5H2,1H3,(H2,12,16)(H,13,14)
InChIKeyYOXJFSSNKQFTIH-UHFFFAOYSA-N
XLogP1.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.45
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

(3Z)-3-amino-N-(4-fluoro-3-methoxyphenyl)-3-hydroxyiminopropanamide
CID 114840498
2-(ethylamino)-N-(4-fluoro-3-methoxyphenyl)acetamide
CID 114839640
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide
CID 114839881
3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-5-methylhexanamide
CID 114839771
2-amino-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839711
N-carbamoyl-2-(4-fluoro-3-methoxyanilino)acetamide
CID 114839602
N-(3,4-difluorophenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009628
2-(4-fluoro-3-methoxyanilino)-N-(3-fluorophenyl)acetamide
CID 114839513
3-(3,4-difluoroanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040581
N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzamide
CID 114840048

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide (CID 114839886) is 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide is COc1cc(NC(=O)CC(N)=S)ccc1F.
What is the InChIKey of 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide?
The InChIKey is YOXJFSSNKQFTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2S/c1-15-8-4-6(2-3-7(8)11)13-10(14)5-9(12)16/h2-4H,5H2,1H3,(H2,12,16)(H,13,14).
What are the key properties of 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide?
3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide has a molecular weight of 242.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 114839886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).