ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate

C23H26Cl2N2O4S — CID 43910799

IUPACethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl2N2O4S/c1-2-30-22(29)12-13-27(16-17-7-4-3-5-8-17)23(32)26-21(28)9-6-14-31-20-11-10-18(24)15-19(20)25/h3-5,7-8,10-11,15H,2,6,9,12-14,16H2,1H3,(H,26,28,32)
InChIKeySQBTYCYCFRAANQ-UHFFFAOYSA-N
MW497.44 g/mol
LogP5.01
Rot. Bonds11

About ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate

ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate (PubChem CID 43910799) has the molecular formula C23H26Cl2N2O4S and a molecular weight of 497.44 g/mol. Its IUPAC name is ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate
PubChem CID43910799
Molecular FormulaC23H26Cl2N2O4S
Molecular Weight497.44 g/mol
Exact Mass496.10
IUPAC Nameethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl2N2O4S/c1-2-30-22(29)12-13-27(16-17-7-4-3-5-8-17)23(32)26-21(28)9-6-14-31-20-11-10-18(24)15-19(20)25/h3-5,7-8,10-11,15H,2,6,9,12-14,16H2,1H3,(H,26,28,32)
InChIKeySQBTYCYCFRAANQ-UHFFFAOYSA-N
XLogP5.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
ethyl 3-[2-(2,4-dichlorophenoxy)ethyl-methylamino]propanoate
CID 62012022
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798
ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate
CID 43910831
N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
CID 4937559
ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910832
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
N-benzyl-N-(2-cyanoethyl)-4-(2,4-dichlorophenoxy)butanamide
CID 43911644
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
CID 4946981
ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate
CID 43910805

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate (CID 43910799) is ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate?
The InChIKey is SQBTYCYCFRAANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4S/c1-2-30-22(29)12-13-27(16-17-7-4-3-5-8-17)23(32)26-21(28)9-6-14-31-20-11-10-18(24)15-19(20)25/h3-5,7-8,10-11,15H,2,6,9,12-14,16H2,1H3,(H,26,28,32).
What are the key properties of ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate?
ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate has a molecular weight of 497.44 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate is sourced from PubChem (CID 43910799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).