5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide

C20H22BrN3O3S — CID 17353296

IUPAC5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C20H22BrN3O3S/c1-4-27-17-10-9-13(21)11-15(17)19(26)24-20(28)23-16-8-6-5-7-14(16)18(25)22-12(2)3/h5-12H,4H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyQCSBRBRZURHFQR-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.11
Rot. Bonds6

About 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17353296) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17353296
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C20H22BrN3O3S/c1-4-27-17-10-9-13(21)11-15(17)19(26)24-20(28)23-16-8-6-5-7-14(16)18(25)22-12(2)3/h5-12H,4H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyQCSBRBRZURHFQR-UHFFFAOYSA-N
XLogP4.11
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.11
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-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629
5-bromo-2-ethoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 17352958
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-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352057
5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
5-bromo-2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17353296) is 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)C.
What is the InChIKey of 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is QCSBRBRZURHFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-4-27-17-10-9-13(21)11-15(17)19(26)24-20(28)23-16-8-6-5-7-14(16)18(25)22-12(2)3/h5-12H,4H2,1-3H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 464.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17353296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).