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

C21H24BrN3O5S — CID 17357747

IUPAC5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1cccc(C)c1C
InChIInChI=1S/C21H24BrN3O5S/c1-13-5-4-6-17(14(13)2)30-12-19(26)24-25-21(31)23-20(27)16-11-15(22)7-8-18(16)29-10-9-28-3/h4-8,11H,9-10,12H2,1-3H3,(H,24,26)(H2,23,25,27,31)
InChIKeyVLMDMHATUMPEMY-UHFFFAOYSA-N
MW510.41 g/mol
LogP2.81
Rot. Bonds8

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

5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17357747) has the molecular formula C21H24BrN3O5S and a molecular weight of 510.41 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17357747
Molecular FormulaC21H24BrN3O5S
Molecular Weight510.41 g/mol
Exact Mass509.06
IUPAC Name5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1cccc(C)c1C
InChIInChI=1S/C21H24BrN3O5S/c1-13-5-4-6-17(14(13)2)30-12-19(26)24-25-21(31)23-20(27)16-11-15(22)7-8-18(16)29-10-9-28-3/h4-8,11H,9-10,12H2,1-3H3,(H,24,26)(H2,23,25,27,31)
InChIKeyVLMDMHATUMPEMY-UHFFFAOYSA-N
XLogP2.81
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046872
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351158
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357724
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
5-bromo-N'-[2-(2,6-dimethylphenoxy)acetyl]-2-(2-methoxyethoxy)benzohydrazide
CID 17357343
5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17357658
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17357747) is 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1cccc(C)c1C.
What is the InChIKey of 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is VLMDMHATUMPEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5S/c1-13-5-4-6-17(14(13)2)30-12-19(26)24-25-21(31)23-20(27)16-11-15(22)7-8-18(16)29-10-9-28-3/h4-8,11H,9-10,12H2,1-3H3,(H,24,26)(H2,23,25,27,31).
What are the key properties of 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 510.41 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).