5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide

C22H25BrClN3O4S — CID 17343841

IUPAC5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C22H25BrClN3O4S/c1-2-3-4-7-12-30-18-11-10-15(23)13-16(18)21(29)25-22(32)27-26-20(28)14-31-19-9-6-5-8-17(19)24/h5-6,8-11,13H,2-4,7,12,14H2,1H3,(H,26,28)(H2,25,27,29,32)
InChIKeyFLPZLYKJBDSROO-UHFFFAOYSA-N
MW542.88 g/mol
LogP4.78
Rot. Bonds10

About 5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide

5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide (PubChem CID 17343841) has the molecular formula C22H25BrClN3O4S and a molecular weight of 542.88 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
PubChem CID17343841
Molecular FormulaC22H25BrClN3O4S
Molecular Weight542.88 g/mol
Exact Mass541.04
IUPAC Name5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C22H25BrClN3O4S/c1-2-3-4-7-12-30-18-11-10-15(23)13-16(18)21(29)25-22(32)27-26-20(28)14-31-19-9-6-5-8-17(19)24/h5-6,8-11,13H,2-4,7,12,14H2,1H3,(H,26,28)(H2,25,27,29,32)
InChIKeyFLPZLYKJBDSROO-UHFFFAOYSA-N
XLogP4.78
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.88
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343784
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 4927105
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide (CID 17343841) is 5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccccc1Cl.
What is the InChIKey of 5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is FLPZLYKJBDSROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O4S/c1-2-3-4-7-12-30-18-11-10-15(23)13-16(18)21(29)25-22(32)27-26-20(28)14-31-19-9-6-5-8-17(19)24/h5-6,8-11,13H,2-4,7,12,14H2,1H3,(H,26,28)(H2,25,27,29,32).
What are the key properties of 5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 542.88 g/mol, XLogP of 4.78, 10 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-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17343841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).