5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide

C26H26BrN3O4S — CID 17046872

IUPAC5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1C
InChIInChI=1S/C26H26BrN3O4S/c1-17-7-6-10-22(18(17)2)34-16-24(31)29-30-26(35)28-25(32)21-15-20(27)11-12-23(21)33-14-13-19-8-4-3-5-9-19/h3-12,15H,13-14,16H2,1-2H3,(H,29,31)(H2,28,30,32,35)
InChIKeyUQUNTQDFMKLUEF-UHFFFAOYSA-N
MW556.48 g/mol
LogP4.40
Rot. Bonds8

About 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17046872) has the molecular formula C26H26BrN3O4S and a molecular weight of 556.48 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17046872
Molecular FormulaC26H26BrN3O4S
Molecular Weight556.48 g/mol
Exact Mass555.08
IUPAC Name5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1C
InChIInChI=1S/C26H26BrN3O4S/c1-17-7-6-10-22(18(17)2)34-16-24(31)29-30-26(35)28-25(32)21-15-20(27)11-12-23(21)33-14-13-19-8-4-3-5-9-19/h3-12,15H,13-14,16H2,1-2H3,(H,29,31)(H2,28,30,32,35)
InChIKeyUQUNTQDFMKLUEF-UHFFFAOYSA-N
XLogP4.40
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357747
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17046862
5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351158
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17344047
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-N'-(2-phenoxyacetyl)-2-(2-phenylethoxy)benzohydrazide
CID 17046364

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17046872) is 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide is Cc1cccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1C.
What is the InChIKey of 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is UQUNTQDFMKLUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4S/c1-17-7-6-10-22(18(17)2)34-16-24(31)29-30-26(35)28-25(32)21-15-20(27)11-12-23(21)33-14-13-19-8-4-3-5-9-19/h3-12,15H,13-14,16H2,1-2H3,(H,29,31)(H2,28,30,32,35).
What are the key properties of 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 556.48 g/mol, XLogP of 4.40, 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-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).