2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide

C16H16BrNOS — CID 107027687

IUPAC2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide
SMILESCc1ccc(N(C)C(=O)c2cc(S)ccc2Br)c(C)c1
InChIInChI=1S/C16H16BrNOS/c1-10-4-7-15(11(2)8-10)18(3)16(19)13-9-12(20)5-6-14(13)17/h4-9,20H,1-3H3
InChIKeyQOICVFPCJKBTMG-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.63
Rot. Bonds2

About 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide

2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide (PubChem CID 107027687) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide
PubChem CID107027687
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide
SMILESCc1ccc(N(C)C(=O)c2cc(S)ccc2Br)c(C)c1
InChIInChI=1S/C16H16BrNOS/c1-10-4-7-15(11(2)8-10)18(3)16(19)13-9-12(20)5-6-14(13)17/h4-9,20H,1-3H3
InChIKeyQOICVFPCJKBTMG-UHFFFAOYSA-N
XLogP4.63
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-N-(2,4-dimethylphenyl)-N-methylbenzamide
CID 81308269
2-bromo-N-(2-methoxyphenyl)-N-methyl-5-sulfanylbenzamide
CID 107027611
N-(2,4-dimethylphenyl)-2-iodo-N-methylbenzamide
CID 47313258
2-bromo-N-(2,4-dimethylphenyl)-N-ethyl-5-fluorobenzamide
CID 55592952
6-bromo-N-(2,4-dimethylphenyl)-N-methylpyridine-2-carboxamide
CID 103874287
N-(2,4-dimethylphenyl)-4-fluoro-2-hydroxy-N-methylbenzamide
CID 103888049
2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide
CID 107023751
N-(2,4-dimethylphenyl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105381112
N-(2,4-dimethylphenyl)-3-hydroxy-N-methylpropanamide
CID 115138834
2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
CID 81110546
2-bromo-N-(3-fluorophenyl)-N,5-dimethylbenzamide
CID 81003545
3-amino-N-(2,4-dimethylphenyl)-N,4-dimethylbenzamide
CID 62003677

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide (CID 107027687) is 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide is Cc1ccc(N(C)C(=O)c2cc(S)ccc2Br)c(C)c1.
What is the InChIKey of 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide?
The InChIKey is QOICVFPCJKBTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-10-4-7-15(11(2)8-10)18(3)16(19)13-9-12(20)5-6-14(13)17/h4-9,20H,1-3H3.
What are the key properties of 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide?
2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide has a molecular weight of 350.28 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,4-dimethylphenyl)-N-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107027687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).