5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

C22H26BrN3O3S — CID 17202795

IUPAC5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C22H26BrN3O3S/c1-4-5-20(27)24-16-7-9-17(10-8-16)25-22(30)26-21(28)18-12-15(23)6-11-19(18)29-13-14(2)3/h6-12,14H,4-5,13H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyWVYCLOBUOSFKRJ-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.35
Rot. Bonds8

About 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17202795) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17202795
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C22H26BrN3O3S/c1-4-5-20(27)24-16-7-9-17(10-8-16)25-22(30)26-21(28)18-12-15(23)6-11-19(18)29-13-14(2)3/h6-12,14H,4-5,13H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyWVYCLOBUOSFKRJ-UHFFFAOYSA-N
XLogP5.35
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-N-[5-(butanoylamino)-2-chlorophenyl]-2-(2-methylpropoxy)benzamide
CID 17174598
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide
CID 17199392
5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051179
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051240
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17202795) is 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is WVYCLOBUOSFKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-4-5-20(27)24-16-7-9-17(10-8-16)25-22(30)26-21(28)18-12-15(23)6-11-19(18)29-13-14(2)3/h6-12,14H,4-5,13H2,1-3H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 492.44 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17202795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).