3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide

C11H12BrFN2OS — CID 65435769

IUPAC3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)Nc1ccc(Br)c(F)c1)C(N)=S
InChIInChI=1S/C11H12BrFN2OS/c1-11(2,9(14)17)10(16)15-6-3-4-7(12)8(13)5-6/h3-5H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyAMUICUQRBAAIRC-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.84
Rot. Bonds3

About 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 65435769) has the molecular formula C11H12BrFN2OS and a molecular weight of 319.20 g/mol. Its IUPAC name is 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID65435769
Molecular FormulaC11H12BrFN2OS
Molecular Weight319.20 g/mol
Exact Mass317.98
IUPAC Name3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)Nc1ccc(Br)c(F)c1)C(N)=S
InChIInChI=1S/C11H12BrFN2OS/c1-11(2,9(14)17)10(16)15-6-3-4-7(12)8(13)5-6/h3-5H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyAMUICUQRBAAIRC-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.84
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

N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
CID 114292368
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821308
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide
CID 65437545
N-(4-bromo-3-fluorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 65436510
3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 81270751
N-(4-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 114037844
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184
3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 114257461
1-(4-bromo-3-fluorophenyl)-2-tert-butylguanidine
CID 65436239
3-amino-2,2-dimethyl-N-(4-phenylphenyl)-3-sulfanylidenepropanamide
CID 62253500
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849
methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine
CID 159991921

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide (CID 65435769) is 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide is CC(C)(C(=O)Nc1ccc(Br)c(F)c1)C(N)=S.
What is the InChIKey of 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is AMUICUQRBAAIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2OS/c1-11(2,9(14)17)10(16)15-6-3-4-7(12)8(13)5-6/h3-5H,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 319.20 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 65435769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).