2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide

C12H14BrNOS2 — CID 115684611

IUPAC2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
SMILESO=C(NCC1CSCCS1)c1ccccc1Br
InChIInChI=1S/C12H14BrNOS2/c13-11-4-2-1-3-10(11)12(15)14-7-9-8-16-5-6-17-9/h1-4,9H,5-8H2,(H,14,15)
InChIKeyGFCZKQNLXVMUSN-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.03
Rot. Bonds3

About 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide

2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide (PubChem CID 115684611) has the molecular formula C12H14BrNOS2 and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
PubChem CID115684611
Molecular FormulaC12H14BrNOS2
Molecular Weight332.29 g/mol
Exact Mass330.97
IUPAC Name2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
SMILESO=C(NCC1CSCCS1)c1ccccc1Br
InChIInChI=1S/C12H14BrNOS2/c13-11-4-2-1-3-10(11)12(15)14-7-9-8-16-5-6-17-9/h1-4,9H,5-8H2,(H,14,15)
InChIKeyGFCZKQNLXVMUSN-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-(1,4-dithian-2-ylmethyl)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

2-bromo-N-(thiolan-3-ylmethyl)benzamide
CID 107296407
3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
CID 124569559
5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
CID 103741677
N-(1,4-dithian-2-ylmethyl)-1-hydroxynaphthalene-2-carboxamide
CID 115687797
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide
CID 115687003
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
N-(1,4-dithian-2-ylmethyl)-1H-indole-7-carboxamide
CID 115686996
5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide
CID 115686974
N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 113355825
N-(1,4-dithian-2-ylmethyl)-4-(methylamino)benzamide
CID 113489585
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429338

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide (CID 115684611) is 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide is O=C(NCC1CSCCS1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide?
The InChIKey is GFCZKQNLXVMUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS2/c13-11-4-2-1-3-10(11)12(15)14-7-9-8-16-5-6-17-9/h1-4,9H,5-8H2,(H,14,15).
What are the key properties of 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide?
2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide has a molecular weight of 332.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide is sourced from PubChem (CID 115684611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).