ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate

C23H27BrN2O5S — CID 43910869

IUPACethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C23H27BrN2O5S/c1-3-30-21(27)11-12-26(16-17-7-5-4-6-8-17)23(32)25-22(28)18-9-10-20(19(24)15-18)31-14-13-29-2/h4-10,15H,3,11-14,16H2,1-2H3,(H,25,28,32)
InChIKeyJNLXWARUDUUGQH-UHFFFAOYSA-N
MW523.45 g/mol
LogP3.94
Rot. Bonds11

About ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate

ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate (PubChem CID 43910869) has the molecular formula C23H27BrN2O5S and a molecular weight of 523.45 g/mol. Its IUPAC name is ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
PubChem CID43910869
Molecular FormulaC23H27BrN2O5S
Molecular Weight523.45 g/mol
Exact Mass522.08
IUPAC Nameethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C23H27BrN2O5S/c1-3-30-21(27)11-12-26(16-17-7-5-4-6-8-17)23(32)25-22(28)18-9-10-20(19(24)15-18)31-14-13-29-2/h4-10,15H,3,11-14,16H2,1-2H3,(H,25,28,32)
InChIKeyJNLXWARUDUUGQH-UHFFFAOYSA-N
XLogP3.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 54789741
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798
ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910832
ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830
3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 54790489
ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate
CID 43910727
ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate
CID 43910799
N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
CID 17072930
N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356936
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28642838
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate (CID 43910869) is ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OCCOC)c(Br)c1.
What is the InChIKey of ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate?
The InChIKey is JNLXWARUDUUGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O5S/c1-3-30-21(27)11-12-26(16-17-7-5-4-6-8-17)23(32)25-22(28)18-9-10-20(19(24)15-18)31-14-13-29-2/h4-10,15H,3,11-14,16H2,1-2H3,(H,25,28,32).
What are the key properties of ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate?
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate has a molecular weight of 523.45 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate is sourced from PubChem (CID 43910869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).