5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide

C15H21BrN2O3S — CID 17051210

IUPAC5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
SMILESCOCCNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C15H21BrN2O3S/c1-10(2)9-21-13-5-4-11(16)8-12(13)14(19)18-15(22)17-6-7-20-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,19,22)
InChIKeyZSBGISQAQCGYNY-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.73
Rot. Bonds7

About 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide

5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide (PubChem CID 17051210) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
PubChem CID17051210
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
SMILESCOCCNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C15H21BrN2O3S/c1-10(2)9-21-13-5-4-11(16)8-12(13)14(19)18-15(22)17-6-7-20-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,19,22)
InChIKeyZSBGISQAQCGYNY-UHFFFAOYSA-N
XLogP2.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide
CID 17051209
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54784785
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide (CID 17051210) is 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide is COCCNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C.
What is the InChIKey of 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide?
The InChIKey is ZSBGISQAQCGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-10(2)9-21-13-5-4-11(16)8-12(13)14(19)18-15(22)17-6-7-20-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,19,22).
What are the key properties of 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide?
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide has a molecular weight of 389.32 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17051210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).