5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide

C19H19Br2N3O4S — CID 17353395

IUPAC5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C19H19Br2N3O4S/c1-3-27-16-7-5-13(21)9-14(16)18(26)22-19(29)24-23-17(25)10-28-15-6-4-12(20)8-11(15)2/h4-9H,3,10H2,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyLXMYIXILUHFJCB-UHFFFAOYSA-N
MW545.25 g/mol
LogP3.63
Rot. Bonds6

About 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide

5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide (PubChem CID 17353395) has the molecular formula C19H19Br2N3O4S and a molecular weight of 545.25 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
PubChem CID17353395
Molecular FormulaC19H19Br2N3O4S
Molecular Weight545.25 g/mol
Exact Mass542.95
IUPAC Name5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C19H19Br2N3O4S/c1-3-27-16-7-5-13(21)9-14(16)18(26)22-19(29)24-23-17(25)10-28-15-6-4-12(20)8-11(15)2/h4-9H,3,10H2,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyLXMYIXILUHFJCB-UHFFFAOYSA-N
XLogP3.63
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.25
LogP ≤ 53.63
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'}

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Related Compounds

5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343784
5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353410
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357747
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17141042
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide (CID 17353395) is 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1C.
What is the InChIKey of 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is LXMYIXILUHFJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O4S/c1-3-27-16-7-5-13(21)9-14(16)18(26)22-19(29)24-23-17(25)10-28-15-6-4-12(20)8-11(15)2/h4-9H,3,10H2,1-2H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 545.25 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide is sourced from PubChem (CID 17353395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).