5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C19H19Br2N3O5S — CID 17357698

IUPAC5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C19H19Br2N3O5S/c1-27-8-9-28-16-7-4-13(21)10-15(16)18(26)22-19(30)24-23-17(25)11-29-14-5-2-12(20)3-6-14/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H2,22,24,26,30)
InChIKeyNLAYOEHOPLXMAZ-UHFFFAOYSA-N
MW561.25 g/mol
LogP2.95
Rot. Bonds8

About 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17357698) has the molecular formula C19H19Br2N3O5S and a molecular weight of 561.25 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17357698
Molecular FormulaC19H19Br2N3O5S
Molecular Weight561.25 g/mol
Exact Mass558.94
IUPAC Name5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C19H19Br2N3O5S/c1-27-8-9-28-16-7-4-13(21)10-15(16)18(26)22-19(30)24-23-17(25)11-29-14-5-2-12(20)3-6-14/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H2,22,24,26,30)
InChIKeyNLAYOEHOPLXMAZ-UHFFFAOYSA-N
XLogP2.95
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.25
LogP ≤ 52.95
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-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17357658
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
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-phenylethoxy)benzamide
CID 17046823
5-bromo-2-(2-methoxyethoxy)-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 17357334
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357747
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357724
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123164
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351198

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17357698) is 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1.
What is the InChIKey of 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is NLAYOEHOPLXMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O5S/c1-27-8-9-28-16-7-4-13(21)10-15(16)18(26)22-19(30)24-23-17(25)11-29-14-5-2-12(20)3-6-14/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H2,22,24,26,30).
What are the key properties of 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 561.25 g/mol, XLogP of 2.95, 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-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).