5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide

C25H32BrN3O3S — CID 43887376

IUPAC5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H32BrN3O3S/c1-5-6-7-8-14-32-21-13-12-18(26)16-20(21)23(31)28-24(33)27-19-11-9-10-17(15-19)22(30)29-25(2,3)4/h9-13,15-16H,5-8,14H2,1-4H3,(H,29,30)(H2,27,28,31,33)
InChIKeyWMFODZGNNGLYDS-UHFFFAOYSA-N
MW534.52 g/mol
LogP6.06
Rot. Bonds9

About 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide

5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 43887376) has the molecular formula C25H32BrN3O3S and a molecular weight of 534.52 g/mol. Its IUPAC name is 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID43887376
Molecular FormulaC25H32BrN3O3S
Molecular Weight534.52 g/mol
Exact Mass533.13
IUPAC Name5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H32BrN3O3S/c1-5-6-7-8-14-32-21-13-12-18(26)16-20(21)23(31)28-24(33)27-19-11-9-10-17(15-19)22(30)29-25(2,3)4/h9-13,15-16H,5-8,14H2,1-4H3,(H,29,30)(H2,27,28,31,33)
InChIKeyWMFODZGNNGLYDS-UHFFFAOYSA-N
XLogP6.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.06
H-Bond Donors ≤ 53
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

3-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 43887375
5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide
CID 28639499
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17170763
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (CID 43887376) is 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is WMFODZGNNGLYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O3S/c1-5-6-7-8-14-32-21-13-12-18(26)16-20(21)23(31)28-24(33)27-19-11-9-10-17(15-19)22(30)29-25(2,3)4/h9-13,15-16H,5-8,14H2,1-4H3,(H,29,30)(H2,27,28,31,33).
What are the key properties of 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 534.52 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 43887376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).