N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide

C12H14BrFN2OS — CID 107951242

IUPACN-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide
SMILESNC(=S)CCCCNC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H14BrFN2OS/c13-9-5-3-4-8(11(9)14)12(17)16-7-2-1-6-10(15)18/h3-5H,1-2,6-7H2,(H2,15,18)(H,16,17)
InChIKeyBUVAPRLTWWWOMX-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.77
Rot. Bonds6

About N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide

N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide (PubChem CID 107951242) has the molecular formula C12H14BrFN2OS and a molecular weight of 333.23 g/mol. Its IUPAC name is N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide
PubChem CID107951242
Molecular FormulaC12H14BrFN2OS
Molecular Weight333.23 g/mol
Exact Mass332.00
IUPAC NameN-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide
SMILESNC(=S)CCCCNC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H14BrFN2OS/c13-9-5-3-4-8(11(9)14)12(17)16-7-2-1-6-10(15)18/h3-5H,1-2,6-7H2,(H2,15,18)(H,16,17)
InChIKeyBUVAPRLTWWWOMX-UHFFFAOYSA-N
XLogP2.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-5-sulfanylidenepentyl)-3-chloro-2-fluorobenzamide
CID 81267427
N-(3-amino-3-oxopropyl)-3-bromo-2-fluorobenzamide
CID 106548051
3-bromo-2-fluoro-N-(6-iodohexyl)benzamide
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4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid
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3-bromo-N-butyl-2-fluorobenzamide
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3-bromo-2-fluoro-N-[3-(methanesulfonamido)propyl]benzamide
CID 106547809
3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide
CID 106547636
N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide
CID 114027669
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
N-(3-amino-2,2-difluoropropyl)-3-bromo-2-fluorobenzamide
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N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
CID 106547835

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide?
The IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide (CID 107951242) is N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide.
What is the SMILES notation for N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide?
The canonical SMILES for N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide is NC(=S)CCCCNC(=O)c1cccc(Br)c1F.
What is the InChIKey of N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide?
The InChIKey is BUVAPRLTWWWOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2OS/c13-9-5-3-4-8(11(9)14)12(17)16-7-2-1-6-10(15)18/h3-5H,1-2,6-7H2,(H2,15,18)(H,16,17).
What are the key properties of N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide?
N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide has a molecular weight of 333.23 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide is sourced from PubChem (CID 107951242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).