2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide

C18H17BrClN3O5S — CID 3293723

IUPAC2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCOc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C18H17BrClN3O5S/c1-26-14-4-2-3-5-15(14)28-10-17(25)22-23-18(29)21-16(24)9-27-13-7-6-11(19)8-12(13)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,29)
InChIKeySGXRQAZSLCXXOP-UHFFFAOYSA-N
MW502.77 g/mol
LogP2.59
Rot. Bonds7

About 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide

2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 3293723) has the molecular formula C18H17BrClN3O5S and a molecular weight of 502.77 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID3293723
Molecular FormulaC18H17BrClN3O5S
Molecular Weight502.77 g/mol
Exact Mass500.98
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCOc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C18H17BrClN3O5S/c1-26-14-4-2-3-5-15(14)28-10-17(25)22-23-18(29)21-16(24)9-27-13-7-6-11(19)8-12(13)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,29)
InChIKeySGXRQAZSLCXXOP-UHFFFAOYSA-N
XLogP2.59
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.77
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(4-bromo-2-chlorophenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4633037
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 3293725
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 3365573

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 3293723) is 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide is COc1ccccc1OCC(=O)NNC(=S)NC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is SGXRQAZSLCXXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O5S/c1-26-14-4-2-3-5-15(14)28-10-17(25)22-23-18(29)21-16(24)9-27-13-7-6-11(19)8-12(13)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,29).
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 502.77 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 3293723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).