3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide

C13H16BrNOS — CID 107271664

IUPAC3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide
SMILESCSC1(CNC(=O)c2cccc(Br)c2C)CC1
InChIInChI=1S/C13H16BrNOS/c1-9-10(4-3-5-11(9)14)12(16)15-8-13(17-2)6-7-13/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyJNUQZWPYIRAJFL-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.38
Rot. Bonds4

About 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide

3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide (PubChem CID 107271664) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide
PubChem CID107271664
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide
SMILESCSC1(CNC(=O)c2cccc(Br)c2C)CC1
InChIInChI=1S/C13H16BrNOS/c1-9-10(4-3-5-11(9)14)12(16)15-8-13(17-2)6-7-13/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyJNUQZWPYIRAJFL-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 114758209
2-bromo-5-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide
CID 107299419
3-bromo-2-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 79035684
5-bromo-2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide
CID 107271703
2-fluoro-N-[(1-methylsulfanylcyclohexyl)methyl]benzamide
CID 114115942
3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide
CID 115659875
3-bromo-N-[1-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 113274839
2-amino-3-fluoro-N-[(1-methylsulfanylcyclobutyl)methyl]benzamide
CID 114116099
3-bromo-N-(2-chloroprop-2-enyl)-2-methylbenzamide
CID 115659974
3-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzamide
CID 115659844
3-bromo-N-(2-bromopropyl)-2-methylbenzamide
CID 114308590
N-[[1-(bromomethyl)cyclopentyl]methyl]-3-hydroxy-2-methylbenzamide
CID 82830831

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide?
The IUPAC name of 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide (CID 107271664) is 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide?
The canonical SMILES for 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide is CSC1(CNC(=O)c2cccc(Br)c2C)CC1.
What is the InChIKey of 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide?
The InChIKey is JNUQZWPYIRAJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9-10(4-3-5-11(9)14)12(16)15-8-13(17-2)6-7-13/h3-5H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide?
3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide has a molecular weight of 314.25 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide is sourced from PubChem (CID 107271664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).