N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide

C11H12BrFN2OS — CID 114559235

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide
SMILESCCC(NC(=O)c1c(F)cccc1Br)C(N)=S
InChIInChI=1S/C11H12BrFN2OS/c1-2-8(10(14)17)15-11(16)9-6(12)4-3-5-7(9)13/h3-5,8H,2H2,1H3,(H2,14,17)(H,15,16)
InChIKeyUWZAUQDHZVRGMD-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.38
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide (PubChem CID 114559235) has the molecular formula C11H12BrFN2OS and a molecular weight of 319.20 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide
PubChem CID114559235
Molecular FormulaC11H12BrFN2OS
Molecular Weight319.20 g/mol
Exact Mass317.98
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide
SMILESCCC(NC(=O)c1c(F)cccc1Br)C(N)=S
InChIInChI=1S/C11H12BrFN2OS/c1-2-8(10(14)17)15-11(16)9-6(12)4-3-5-7(9)13/h3-5,8H,2H2,1H3,(H2,14,17)(H,15,16)
InChIKeyUWZAUQDHZVRGMD-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.38
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-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide
CID 114559233
(3R)-3-[(2-bromo-6-fluorobenzoyl)amino]butanoic acid
CID 167751934
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide
CID 114559245
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-fluorophenyl)acetamide
CID 61118898
2-bromo-6-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 103733626
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide
CID 113396718
2-bromo-N-(1-cyanopropan-2-yl)-6-fluorobenzamide
CID 115678854
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-bromo-6-fluorobenzamide
CID 114560779
2-bromo-N-butyl-6-fluorobenzamide
CID 115678075
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide
CID 114559290

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide (CID 114559235) is N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide is CCC(NC(=O)c1c(F)cccc1Br)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide?
The InChIKey is UWZAUQDHZVRGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2OS/c1-2-8(10(14)17)15-11(16)9-6(12)4-3-5-7(9)13/h3-5,8H,2H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide has a molecular weight of 319.20 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide is sourced from PubChem (CID 114559235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).