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

C25H32BrN3O3S — CID 17343731

IUPAC5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C25H32BrN3O3S/c1-5-6-7-10-15-32-21-14-13-17(26)16-19(21)22(30)28-24(33)27-20-12-9-8-11-18(20)23(31)29-25(2,3)4/h8-9,11-14,16H,5-7,10,15H2,1-4H3,(H,29,31)(H2,27,28,30,33)
InChIKeyYAGJLNDDWUTWIF-UHFFFAOYSA-N
MW534.52 g/mol
LogP6.06
Rot. Bonds9

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

5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 17343731) has the molecular formula C25H32BrN3O3S and a molecular weight of 534.52 g/mol. Its IUPAC name is 5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID17343731
Molecular FormulaC25H32BrN3O3S
Molecular Weight534.52 g/mol
Exact Mass533.13
IUPAC Name5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C25H32BrN3O3S/c1-5-6-7-10-15-32-21-14-13-17(26)16-19(21)22(30)28-24(33)27-20-12-9-8-11-18(20)23(31)29-25(2,3)4/h8-9,11-14,16H,5-7,10,15H2,1-4H3,(H,29,31)(H2,27,28,30,33)
InChIKeyYAGJLNDDWUTWIF-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

5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093697
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 43887376
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629
5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (CID 17343731) is 5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)(C)C.
What is the InChIKey of 5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is YAGJLNDDWUTWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O3S/c1-5-6-7-10-15-32-21-14-13-17(26)16-19(21)22(30)28-24(33)27-20-12-9-8-11-18(20)23(31)29-25(2,3)4/h8-9,11-14,16H,5-7,10,15H2,1-4H3,(H,29,31)(H2,27,28,30,33).
What are the key properties of 5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[[2-(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-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17343731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).