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

C12H17FN2OS — CID 60885351

IUPACN-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
SMILESCC(C)SCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2OS/c1-8(2)17-6-5-12(16)15-9-3-4-10(13)11(14)7-9/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyQYKGZFSHQVGFOL-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.88
Rot. Bonds5

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

N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide (PubChem CID 60885351) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
PubChem CID60885351
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC NameN-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
SMILESCC(C)SCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2OS/c1-8(2)17-6-5-12(16)15-9-3-4-10(13)11(14)7-9/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyQYKGZFSHQVGFOL-UHFFFAOYSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.88
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)-4-(3-methylbutan-2-ylsulfanyl)butanamide
CID 107748717
N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide
CID 66138076
N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770467
N-(3-amino-4-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 29034872
N-[4-amino-3-(trifluoromethyl)phenyl]-4-propan-2-ylsulfanylbutanamide
CID 60887024
N-(3-amino-4-fluorophenyl)-3-butan-2-yloxypropanamide
CID 54943572
N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
CID 60885575
N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide
CID 63834446
N-(3-amino-4-fluorophenyl)-3-[butyl(methyl)amino]propanamide
CID 18071143
N-(3-amino-4-fluorophenyl)-3-(4-methylpentoxy)propanamide
CID 28995439
N-phenyl-3-propan-2-ylsulfanylpropanamide
CID 163921680
N-(3-amino-4-fluorophenyl)-3-(dipropylamino)propanamide
CID 16779657

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide (CID 60885351) is N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide is CC(C)SCCC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide?
The InChIKey is QYKGZFSHQVGFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-8(2)17-6-5-12(16)15-9-3-4-10(13)11(14)7-9/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide?
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide has a molecular weight of 256.35 g/mol, XLogP of 2.88, 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)-3-propan-2-ylsulfanylpropanamide is sourced from PubChem (CID 60885351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).