4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide

C13H14BrNOS — CID 103855176

IUPAC4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H14BrNOS/c1-3-7-17-8-6-15-13(16)11-4-5-12(14)10(2)9-11/h1,4-5,9H,6-8H2,2H3,(H,15,16)
InChIKeyAFLFBNWTZGJEEH-UHFFFAOYSA-N
MW312.23 g/mol
LogP2.85
Rot. Bonds5

About 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide

4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide (PubChem CID 103855176) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
PubChem CID103855176
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H14BrNOS/c1-3-7-17-8-6-15-13(16)11-4-5-12(14)10(2)9-11/h1,4-5,9H,6-8H2,2H3,(H,15,16)
InChIKeyAFLFBNWTZGJEEH-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048
4-bromo-3-methyl-N-prop-2-ynylbenzamide
CID 115769506
4-bromo-3-methyl-N-pent-4-ynylbenzamide
CID 103855215
6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
CID 103824835
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
CID 113240176
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
4-bromo-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 18367611
N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
CID 103896326
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The IUPAC name of 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide (CID 103855176) is 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide.
What is the SMILES notation for 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The canonical SMILES for 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide is C#CCSCCNC(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The InChIKey is AFLFBNWTZGJEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-3-7-17-8-6-15-13(16)11-4-5-12(14)10(2)9-11/h1,4-5,9H,6-8H2,2H3,(H,15,16).
What are the key properties of 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide?
4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide has a molecular weight of 312.23 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide is sourced from PubChem (CID 103855176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).