4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide

C15H11BrN2OS — CID 107032776

IUPAC4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1S)c1ccccc1C#N
InChIInChI=1S/C15H11BrN2OS/c1-18(13-5-3-2-4-10(13)9-17)15(19)12-7-6-11(16)8-14(12)20/h2-8,20H,1H3
InChIKeyMRXXYEHCUZCMSG-UHFFFAOYSA-N
MW347.24 g/mol
LogP3.89
Rot. Bonds2

About 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide

4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide (PubChem CID 107032776) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide
PubChem CID107032776
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1S)c1ccccc1C#N
InChIInChI=1S/C15H11BrN2OS/c1-18(13-5-3-2-4-10(13)9-17)15(19)12-7-6-11(16)8-14(12)20/h2-8,20H,1H3
InChIKeyMRXXYEHCUZCMSG-UHFFFAOYSA-N
XLogP3.89
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(2-cyanophenyl)-N,3-dimethylbenzamide
CID 103857236
N-(2-cyanophenyl)-4-fluoro-2-iodo-N-methylbenzamide
CID 103841297
4-amino-N-(2-cyanophenyl)-N-methylbenzamide
CID 54296865
2-amino-4-bromo-N-methyl-N-(2-methylphenyl)benzamide
CID 79721752
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide
CID 107023162
4-bromo-N-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
4-bromo-N-(4-bromo-2-cyanophenyl)-2-sulfanylbenzamide
CID 107033617
3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369822
3-chloro-N-(2-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 80644312
methyl 2-(2-cyano-N-methylanilino)-2-oxoacetate
CID 112617468
2-amino-4-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 79723280

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide (CID 107032776) is 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide is CN(C(=O)c1ccc(Br)cc1S)c1ccccc1C#N.
What is the InChIKey of 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide?
The InChIKey is MRXXYEHCUZCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c1-18(13-5-3-2-4-10(13)9-17)15(19)12-7-6-11(16)8-14(12)20/h2-8,20H,1H3.
What are the key properties of 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide?
4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide has a molecular weight of 347.24 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide is sourced from PubChem (CID 107032776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).