N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide

C11H12BrFN2OS — CID 62666899

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide
SMILESCC(CNC(=O)c1cc(F)cc(Br)c1)C(N)=S
InChIInChI=1S/C11H12BrFN2OS/c1-6(10(14)17)5-15-11(16)7-2-8(12)4-9(13)3-7/h2-4,6H,5H2,1H3,(H2,14,17)(H,15,16)
InChIKeySBCYDRSWDLYCFI-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.24
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide (PubChem CID 62666899) has the molecular formula C11H12BrFN2OS and a molecular weight of 319.20 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide
PubChem CID62666899
Molecular FormulaC11H12BrFN2OS
Molecular Weight319.20 g/mol
Exact Mass317.98
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide
SMILESCC(CNC(=O)c1cc(F)cc(Br)c1)C(N)=S
InChIInChI=1S/C11H12BrFN2OS/c1-6(10(14)17)5-15-11(16)7-2-8(12)4-9(13)3-7/h2-4,6H,5H2,1H3,(H2,14,17)(H,15,16)
InChIKeySBCYDRSWDLYCFI-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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-(2-aminobutyl)-3-bromo-5-fluorobenzamide
CID 63731163
3-bromo-N-(2-chloro-4-methylpentyl)-5-fluorobenzamide
CID 107157516
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-6-bromonaphthalene-2-carboxamide
CID 115353870
3-bromo-N-(3,3-difluoro-2-hydroxypropyl)-5-fluorobenzamide
CID 103770519
3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide
CID 61121402
N-(3-amino-2-methyl-3-sulfanylidenepropyl)benzamide
CID 62668191
3-bromo-5-fluoro-N-(3-hydroxypentyl)benzamide
CID 113259409
3-bromo-5-fluoro-N-(2-methylpropoxy)benzamide
CID 115409989
3-bromo-N-(2-bromo-2-phenylethyl)-5-fluorobenzamide
CID 114308397
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-5-methylbenzamide
CID 62668199
3-bromo-5-fluoro-N-[2-(4-methylpiperidin-1-yl)propyl]benzamide
CID 110620744
3-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 43476832

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide (CID 62666899) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide is CC(CNC(=O)c1cc(F)cc(Br)c1)C(N)=S.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide?
The InChIKey is SBCYDRSWDLYCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2OS/c1-6(10(14)17)5-15-11(16)7-2-8(12)4-9(13)3-7/h2-4,6H,5H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide has a molecular weight of 319.20 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide is sourced from PubChem (CID 62666899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).