N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide

C14H20BrNOS — CID 114317601

IUPACN-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide
SMILESCCC(CCBr)CNC(=O)c1ccc(SC)cc1
InChIInChI=1S/C14H20BrNOS/c1-3-11(8-9-15)10-16-14(17)12-4-6-13(18-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyBWZMUXZUJOTLHB-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.95
Rot. Bonds7

About N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide

N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide (PubChem CID 114317601) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide
PubChem CID114317601
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC NameN-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide
SMILESCCC(CCBr)CNC(=O)c1ccc(SC)cc1
InChIInChI=1S/C14H20BrNOS/c1-3-11(8-9-15)10-16-14(17)12-4-6-13(18-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyBWZMUXZUJOTLHB-UHFFFAOYSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 114317772
N-(4-bromo-2-ethylbutyl)-4-hydroxybenzamide
CID 114317617
N-(4-bromo-2-ethylbutyl)-4-propan-2-yloxybenzamide
CID 114317757
3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 107956765
3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
CID 107994072
N-(4-bromo-2-ethylbutyl)-6-methylpyridine-3-carboxamide
CID 114317633
N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
CID 82878753
N-[2-(2-bromoethyl)pentyl]-4-ethylbenzamide
CID 106118118
N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide
CID 107691145
N-(4-bromo-2-ethylbutyl)-1-methyl-2-oxopyridine-4-carboxamide
CID 114039929
N-(5-bromopentyl)-4-methylsulfanylbenzamide
CID 107322033
N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide
CID 79214484

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide (CID 114317601) is N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide is CCC(CCBr)CNC(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide?
The InChIKey is BWZMUXZUJOTLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-3-11(8-9-15)10-16-14(17)12-4-6-13(18-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide?
N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide has a molecular weight of 330.29 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 114317601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).