5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide

C22H23BrN4O3S — CID 17080503

IUPAC5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cn1ccc2ccccc21
InChIInChI=1S/C22H23BrN4O3S/c1-14(2)13-30-19-8-7-16(23)11-17(19)21(29)24-22(31)26-25-20(28)12-27-10-9-15-5-3-4-6-18(15)27/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H2,24,26,29,31)
InChIKeyYNYFQMXSAOMGKO-UHFFFAOYSA-N
MW503.42 g/mol
LogP3.77
Rot. Bonds6

About 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17080503) has the molecular formula C22H23BrN4O3S and a molecular weight of 503.42 g/mol. Its IUPAC name is 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17080503
Molecular FormulaC22H23BrN4O3S
Molecular Weight503.42 g/mol
Exact Mass502.07
IUPAC Name5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cn1ccc2ccccc21
InChIInChI=1S/C22H23BrN4O3S/c1-14(2)13-30-19-8-7-16(23)11-17(19)21(29)24-22(31)26-25-20(28)12-27-10-9-15-5-3-4-6-18(15)27/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H2,24,26,29,31)
InChIKeyYNYFQMXSAOMGKO-UHFFFAOYSA-N
XLogP3.77
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17094705
5-bromo-N'-(2-indol-1-ylacetyl)-2-propoxybenzohydrazide
CID 17080388
5-bromo-N'-(2-indol-1-ylacetyl)-2-methoxybenzohydrazide
CID 17094435
5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051307
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide
CID 17080473
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17051292
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-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17080503) is 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide is CC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cn1ccc2ccccc21.
What is the InChIKey of 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is YNYFQMXSAOMGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S/c1-14(2)13-30-19-8-7-16(23)11-17(19)21(29)24-22(31)26-25-20(28)12-27-10-9-15-5-3-4-6-18(15)27/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H2,24,26,29,31).
What are the key properties of 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 503.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17080503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).