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

C26H26BrN3O4S — CID 17186882

IUPAC5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCOC)c1ccccc1
InChIInChI=1S/C26H26BrN3O4S/c1-3-30(19-9-5-4-6-10-19)25(32)20-11-7-8-12-22(20)28-26(35)29-24(31)21-17-18(27)13-14-23(21)34-16-15-33-2/h4-14,17H,3,15-16H2,1-2H3,(H2,28,29,31,35)
InChIKeyIRCNJZQAAMYKKL-UHFFFAOYSA-N
MW556.48 g/mol
LogP5.27
Rot. Bonds9

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

5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17186882) has the molecular formula C26H26BrN3O4S and a molecular weight of 556.48 g/mol. Its IUPAC name is 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17186882
Molecular FormulaC26H26BrN3O4S
Molecular Weight556.48 g/mol
Exact Mass555.08
IUPAC Name5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCOC)c1ccccc1
InChIInChI=1S/C26H26BrN3O4S/c1-3-30(19-9-5-4-6-10-19)25(32)20-11-7-8-12-22(20)28-26(35)29-24(31)21-17-18(27)13-14-23(21)34-16-15-33-2/h4-14,17H,3,15-16H2,1-2H3,(H2,28,29,31,35)
InChIKeyIRCNJZQAAMYKKL-UHFFFAOYSA-N
XLogP5.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 55.27
H-Bond Donors ≤ 52
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-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17186889
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186891
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497
5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17086991
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732
5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17222173
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-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17186882) is 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is CCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OCCOC)c1ccccc1.
What is the InChIKey of 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is IRCNJZQAAMYKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4S/c1-3-30(19-9-5-4-6-10-19)25(32)20-11-7-8-12-22(20)28-26(35)29-24(31)21-17-18(27)13-14-23(21)34-16-15-33-2/h4-14,17H,3,15-16H2,1-2H3,(H2,28,29,31,35).
What are the key properties of 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 556.48 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17186882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).