2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide

C12H10BrClN2OS — CID 103764911

IUPAC2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
SMILESN#CC1(NC(=O)c2ccc(Cl)cc2Br)CCSC1
InChIInChI=1S/C12H10BrClN2OS/c13-10-5-8(14)1-2-9(10)11(17)16-12(6-15)3-4-18-7-12/h1-2,5H,3-4,7H2,(H,16,17)
InChIKeyMTGAGKXHBHOLGU-UHFFFAOYSA-N
MW345.65 g/mol
LogP3.23
Rot. Bonds2

About 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide

2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide (PubChem CID 103764911) has the molecular formula C12H10BrClN2OS and a molecular weight of 345.65 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
PubChem CID103764911
Molecular FormulaC12H10BrClN2OS
Molecular Weight345.65 g/mol
Exact Mass343.94
IUPAC Name2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
SMILESN#CC1(NC(=O)c2ccc(Cl)cc2Br)CCSC1
InChIInChI=1S/C12H10BrClN2OS/c13-10-5-8(14)1-2-9(10)11(17)16-12(6-15)3-4-18-7-12/h1-2,5H,3-4,7H2,(H,16,17)
InChIKeyMTGAGKXHBHOLGU-UHFFFAOYSA-N
XLogP3.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)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-4-chloro-N-(1-cyano-4-methylcyclohexyl)benzamide
CID 107987700
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
2-bromo-4-chloro-N-(1-methylcyclopropyl)benzamide
CID 103765307
2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide
CID 115931084
4-chloro-N-(1-cyanocyclohexyl)-2-hydroxybenzamide
CID 60717137
1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 107986460
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide?
The IUPAC name of 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide (CID 103764911) is 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide.
What is the SMILES notation for 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide?
The canonical SMILES for 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide is N#CC1(NC(=O)c2ccc(Cl)cc2Br)CCSC1.
What is the InChIKey of 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide?
The InChIKey is MTGAGKXHBHOLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2OS/c13-10-5-8(14)1-2-9(10)11(17)16-12(6-15)3-4-18-7-12/h1-2,5H,3-4,7H2,(H,16,17).
What are the key properties of 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide?
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide has a molecular weight of 345.65 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide is sourced from PubChem (CID 103764911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).