2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide

C15H14BrFN2OS — CID 18894169

IUPAC2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
SMILESCC(Sc1cccc(N)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H14BrFN2OS/c1-9(21-12-4-2-3-11(18)8-12)15(20)19-14-6-5-10(16)7-13(14)17/h2-9H,18H2,1H3,(H,19,20)
InChIKeyYXCAHWFJZNAVOF-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.29
Rot. Bonds4

About 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide

2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide (PubChem CID 18894169) has the molecular formula C15H14BrFN2OS and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
PubChem CID18894169
Molecular FormulaC15H14BrFN2OS
Molecular Weight369.26 g/mol
Exact Mass368.00
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
SMILESCC(Sc1cccc(N)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H14BrFN2OS/c1-9(21-12-4-2-3-11(18)8-12)15(20)19-14-6-5-10(16)7-13(14)17/h2-9H,18H2,1H3,(H,19,20)
InChIKeyYXCAHWFJZNAVOF-UHFFFAOYSA-N
XLogP4.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.29
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-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316544
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 40953714
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 27432973
2-(3-aminophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 18894186
N-(5-amino-2-fluorophenyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 61242685
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea
CID 29283371
N-[4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 22781041
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 8949236
2-(3-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 79134421
2-(3-aminophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 18894352
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 84876363

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide (CID 18894169) is 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide is CC(Sc1cccc(N)c1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide?
The InChIKey is YXCAHWFJZNAVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2OS/c1-9(21-12-4-2-3-11(18)8-12)15(20)19-14-6-5-10(16)7-13(14)17/h2-9H,18H2,1H3,(H,19,20).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide?
2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide has a molecular weight of 369.26 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide is sourced from PubChem (CID 18894169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).