N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide

C13H19FN2OS — CID 43188452

IUPACN-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide
SMILESCCC(C)SC(C)C(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C13H19FN2OS/c1-4-8(2)18-9(3)13(17)16-10-5-6-11(14)12(15)7-10/h5-9H,4,15H2,1-3H3,(H,16,17)
InChIKeyOIRVUTXYXOBVKW-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.27
Rot. Bonds5

About N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide

N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide (PubChem CID 43188452) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide
PubChem CID43188452
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC NameN-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide
SMILESCCC(C)SC(C)C(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C13H19FN2OS/c1-4-8(2)18-9(3)13(17)16-10-5-6-11(14)12(15)7-10/h5-9H,4,15H2,1-3H3,(H,16,17)
InChIKeyOIRVUTXYXOBVKW-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-2-methylbutanamide
CID 16795322
N-(3-amino-4-fluorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 43093514
N-(3-amino-4-fluorophenyl)-2-methoxypropanamide
CID 16793944
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
CID 60885351
N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide
CID 66139195
N-(3-amino-4-fluorophenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 43187475
N-(3-amino-4-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 104560272
ethyl N-(3-amino-4-fluorophenyl)carbamate
CID 22005857
N-(3-amino-4-fluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylpropanamide
CID 107748313
N-(3-amino-4-fluorophenyl)-3-butan-2-yloxypropanamide
CID 54943572
N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770467
N-(3-amino-4-fluorophenyl)-2-[methyl(2-methylbutyl)amino]acetamide
CID 43295418

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide (CID 43188452) is N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide is CCC(C)SC(C)C(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide?
The InChIKey is OIRVUTXYXOBVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-4-8(2)18-9(3)13(17)16-10-5-6-11(14)12(15)7-10/h5-9H,4,15H2,1-3H3,(H,16,17).
What are the key properties of N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide?
N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide has a molecular weight of 270.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide is sourced from PubChem (CID 43188452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).