3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide

C9H8BrFN2OS — CID 43555865

IUPAC3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2OS/c10-5-1-2-6(11)7(3-5)13-9(14)4-8(12)15/h1-3H,4H2,(H2,12,15)(H,13,14)
InChIKeyFHOBDGRIZICAIE-UHFFFAOYSA-N
MW291.14 g/mol
LogP2.20
Rot. Bonds3

About 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide

3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide (PubChem CID 43555865) has the molecular formula C9H8BrFN2OS and a molecular weight of 291.14 g/mol. Its IUPAC name is 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide
PubChem CID43555865
Molecular FormulaC9H8BrFN2OS
Molecular Weight291.14 g/mol
Exact Mass289.95
IUPAC Name3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2OS/c10-5-1-2-6(11)7(3-5)13-9(14)4-8(12)15/h1-3H,4H2,(H2,12,15)(H,13,14)
InChIKeyFHOBDGRIZICAIE-UHFFFAOYSA-N
XLogP2.20
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(5-bromo-2-fluorophenyl)butanamide;hydrochloride
CID 119281028
N-(5-bromo-2-fluorophenyl)butanamide
CID 63938679
4-amino-N-(5-bromo-2-fluorophenyl)pentanamide;hydrochloride
CID 120559836
potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide
CID 118704617
ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide
CID 62814231
N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide
CID 60850786
4-bromo-N-(5-bromo-2-fluorophenyl)benzamide
CID 43555883
1-(5-bromo-2-fluorophenyl)-2-ethylguanidine
CID 62381111
2-amino-N-(5-bromo-2-fluorophenyl)butanamide
CID 43649633
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide (CID 43555865) is 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide is NC(=S)CC(=O)Nc1cc(Br)ccc1F.
What is the InChIKey of 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide?
The InChIKey is FHOBDGRIZICAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2OS/c10-5-1-2-6(11)7(3-5)13-9(14)4-8(12)15/h1-3H,4H2,(H2,12,15)(H,13,14).
What are the key properties of 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide?
3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide has a molecular weight of 291.14 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 43555865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).