N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide

C9H8BrFN2OS — CID 114559233

IUPACN-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide
SMILESNC(=S)CNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C9H8BrFN2OS/c10-5-2-1-3-6(11)8(5)9(14)13-4-7(12)15/h1-3H,4H2,(H2,12,15)(H,13,14)
InChIKeyYDIJUTPIWPDFER-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.60
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide

N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide (PubChem CID 114559233) has the molecular formula C9H8BrFN2OS and a molecular weight of 291.14 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide
PubChem CID114559233
Molecular FormulaC9H8BrFN2OS
Molecular Weight291.14 g/mol
Exact Mass289.95
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide
SMILESNC(=S)CNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C9H8BrFN2OS/c10-5-2-1-3-6(11)8(5)9(14)13-4-7(12)15/h1-3H,4H2,(H2,12,15)(H,13,14)
InChIKeyYDIJUTPIWPDFER-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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

2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide
CID 114559257
N-(2-amino-2-sulfanylideneethyl)-N'-(2-bromo-6-fluorophenyl)oxamide
CID 107600457
2-bromo-N-butyl-6-fluorobenzamide
CID 115678075
2-bromo-6-fluoro-N-prop-2-enylbenzamide
CID 115678484
2-bromo-6-fluoro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 115678936
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide
CID 114559235
methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
CID 115678601
2-bromo-6-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231275
2-bromo-N-[2-(ethylamino)ethyl]-6-fluorobenzamide;hydrochloride
CID 119509128
2-bromo-6-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 115736847
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-bromo-6-fluorobenzamide
CID 114560779
N-(2-amino-2-oxoethyl)-2-fluoro-6-hydroxybenzamide
CID 104917526

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide (CID 114559233) is N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide is NC(=S)CNC(=O)c1c(F)cccc1Br.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide?
The InChIKey is YDIJUTPIWPDFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2OS/c10-5-2-1-3-6(11)8(5)9(14)13-4-7(12)15/h1-3H,4H2,(H2,12,15)(H,13,14).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide?
N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide has a molecular weight of 291.14 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide is sourced from PubChem (CID 114559233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).