5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide

C20H21BrN2O2S — CID 17051149

IUPAC5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)N1CCc2ccccc21
InChIInChI=1S/C20H21BrN2O2S/c1-13(2)12-25-18-8-7-15(21)11-16(18)19(24)22-20(26)23-10-9-14-5-3-4-6-17(14)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24,26)
InChIKeyRNVZNLUXCUHQEV-UHFFFAOYSA-N
MW433.37 g/mol
LogP4.56
Rot. Bonds4

About 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide

5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide (PubChem CID 17051149) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide
PubChem CID17051149
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)N1CCc2ccccc21
InChIInChI=1S/C20H21BrN2O2S/c1-13(2)12-25-18-8-7-15(21)11-16(18)19(24)22-20(26)23-10-9-14-5-3-4-6-17(14)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24,26)
InChIKeyRNVZNLUXCUHQEV-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide
CID 17352024
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide
CID 17051209
N-(2,3-dihydroindole-1-carbothioyl)-3-(3-methylbutoxy)benzamide
CID 4981955
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide
CID 4959758
5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051307
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
N-(2,3-dihydroindole-1-carbothioyl)-3-propan-2-yloxybenzamide
CID 17142661
5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17080503

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide (CID 17051149) is 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide is CC(C)COc1ccc(Br)cc1C(=O)NC(=S)N1CCc2ccccc21.
What is the InChIKey of 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide?
The InChIKey is RNVZNLUXCUHQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-13(2)12-25-18-8-7-15(21)11-16(18)19(24)22-20(26)23-10-9-14-5-3-4-6-17(14)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24,26).
What are the key properties of 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide?
5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide has a molecular weight of 433.37 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17051149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).