N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide

C17H16BrN3O2S — CID 46762157

IUPACN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide
SMILESCC(=O)N(C)c1cccc(NC(=S)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H16BrN3O2S/c1-11(22)21(2)13-7-5-6-12(10-13)19-17(24)20-16(23)14-8-3-4-9-15(14)18/h3-10H,1-2H3,(H2,19,20,23,24)
InChIKeyXQKASNXFQSJYOZ-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.56
Rot. Bonds3

About N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide

N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide (PubChem CID 46762157) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide
PubChem CID46762157
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide
SMILESCC(=O)N(C)c1cccc(NC(=S)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H16BrN3O2S/c1-11(22)21(2)13-7-5-6-12(10-13)19-17(24)20-16(23)14-8-3-4-9-15(14)18/h3-10H,1-2H3,(H2,19,20,23,24)
InChIKeyXQKASNXFQSJYOZ-UHFFFAOYSA-N
XLogP3.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide
CID 46762150
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-propoxybenzamide
CID 46762186
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 46762226
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 46762195
N-[3-[acetyl(methyl)amino]phenyl]-2-chlorobenzamide
CID 46761791
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46762190
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide
CID 4626889
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide
CID 4778331
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 46762223

Frequently Asked Questions

What is the IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide?
The IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide (CID 46762157) is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide.
What is the SMILES notation for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide?
The canonical SMILES for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide is CC(=O)N(C)c1cccc(NC(=S)NC(=O)c2ccccc2Br)c1.
What is the InChIKey of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide?
The InChIKey is XQKASNXFQSJYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-11(22)21(2)13-7-5-6-12(10-13)19-17(24)20-16(23)14-8-3-4-9-15(14)18/h3-10H,1-2H3,(H2,19,20,23,24).
What are the key properties of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide?
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide has a molecular weight of 406.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide is sourced from PubChem (CID 46762157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).