N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide

C11H12BrIN2OS — CID 114027669

IUPACN-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide
SMILESNC(=S)CCCNC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C11H12BrIN2OS/c12-9-4-3-7(13)6-8(9)11(16)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,15,16)
InChIKeyURUJZQXTLSPIKW-UHFFFAOYSA-N
MW427.11 g/mol
LogP2.85
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide

N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide (PubChem CID 114027669) has the molecular formula C11H12BrIN2OS and a molecular weight of 427.11 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide
PubChem CID114027669
Molecular FormulaC11H12BrIN2OS
Molecular Weight427.11 g/mol
Exact Mass425.89
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide
SMILESNC(=S)CCCNC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C11H12BrIN2OS/c12-9-4-3-7(13)6-8(9)11(16)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,15,16)
InChIKeyURUJZQXTLSPIKW-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.11
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-iodo-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 103995758
2-bromo-5-iodobenzohydrazide
CID 3623021
2-bromo-N-but-3-ynyl-5-iodobenzamide
CID 103989976
2-bromo-N-(5-bromo-4-methylpentyl)-5-iodobenzamide
CID 106157956
N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide
CID 107951242
N-(4-amino-4-sulfanylidenebutyl)-2-fluorobenzamide
CID 62666034
2-bromo-5-iodo-N-(2-phenoxyethyl)benzamide
CID 103988921
2-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-5-iodobenzamide
CID 114139345
N-(2-amino-2-ethylbutyl)-2-bromo-5-iodobenzamide
CID 114026196
2-bromo-5-iodo-N-(2-thiophen-2-ylethyl)benzamide
CID 113362373
N-(4-amino-4-sulfanylidenebutyl)benzamide
CID 62666024
2-hydroxy-5-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 113246125

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide (CID 114027669) is N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide is NC(=S)CCCNC(=O)c1cc(I)ccc1Br.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide?
The InChIKey is URUJZQXTLSPIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIN2OS/c12-9-4-3-7(13)6-8(9)11(16)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,15,16).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide?
N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide has a molecular weight of 427.11 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide is sourced from PubChem (CID 114027669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).