5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C20H22BrN3O4S — CID 17357629

IUPAC5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCOC
InChIInChI=1S/C20H22BrN3O4S/c1-3-22-18(25)14-6-4-5-7-16(14)23-20(29)24-19(26)15-12-13(21)8-9-17(15)28-11-10-27-2/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H2,23,24,26,29)
InChIKeyHRJFJYMMFWWQRJ-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.35
Rot. Bonds8

About 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17357629) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17357629
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC Name5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCOC
InChIInChI=1S/C20H22BrN3O4S/c1-3-22-18(25)14-6-4-5-7-16(14)23-20(29)24-19(26)15-12-13(21)8-9-17(15)28-11-10-27-2/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H2,23,24,26,29)
InChIKeyHRJFJYMMFWWQRJ-UHFFFAOYSA-N
XLogP3.35
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-[2-(ethylcarbamoyl)phenyl]-2-(2-methoxyethoxy)benzamide
CID 17357318
5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17086991
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17186882
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17353296
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
5-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352057
5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17357629) is 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is CCNC(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCOC.
What is the InChIKey of 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is HRJFJYMMFWWQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c1-3-22-18(25)14-6-4-5-7-16(14)23-20(29)24-19(26)15-12-13(21)8-9-17(15)28-11-10-27-2/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H2,23,24,26,29).
What are the key properties of 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 480.38 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).