N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide

C14H20BrNOS — CID 80659580

IUPACN-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide
SMILESCCCCN(CCBr)C(=O)c1ccccc1SC
InChIInChI=1S/C14H20BrNOS/c1-3-4-10-16(11-9-15)14(17)12-7-5-6-8-13(12)18-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyHUYSNWPVOFAOMZ-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.05
Rot. Bonds7

About N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide

N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide (PubChem CID 80659580) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide
PubChem CID80659580
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC NameN-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide
SMILESCCCCN(CCBr)C(=O)c1ccccc1SC
InChIInChI=1S/C14H20BrNOS/c1-3-4-10-16(11-9-15)14(17)12-7-5-6-8-13(12)18-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyHUYSNWPVOFAOMZ-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-butyl-2-ethoxybenzamide
CID 80659573
2-bromo-N,N-dibutylbenzamide
CID 2843235
N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
CID 80658889
N-butyl-2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612084
N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide
CID 80662300
N-butyl-2-methylsulfanylbenzamide
CID 59510338
N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide
CID 80659762
2-methyl-N,N-dipentylbenzamide
CID 4576290
2-bromo-N-butyl-N-ethylbenzamide
CID 2164030
N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
CID 114028179
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide (CID 80659580) is N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide is CCCCN(CCBr)C(=O)c1ccccc1SC.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide?
The InChIKey is HUYSNWPVOFAOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-3-4-10-16(11-9-15)14(17)12-7-5-6-8-13(12)18-2/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide?
N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide has a molecular weight of 330.29 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide is sourced from PubChem (CID 80659580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).