ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate

C26H34N2O4S — CID 43910830

IUPACethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
SMILESCCCCCCOc1ccc(C(=O)NC(=S)N(CCC(=O)OCC)Cc2ccccc2)cc1
InChIInChI=1S/C26H34N2O4S/c1-3-5-6-10-19-32-23-15-13-22(14-16-23)25(30)27-26(33)28(18-17-24(29)31-4-2)20-21-11-8-7-9-12-21/h7-9,11-16H,3-6,10,17-20H2,1-2H3,(H,27,30,33)
InChIKeyLLVITAGMJYFHPH-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.12
Rot. Bonds13

About ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate

ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate (PubChem CID 43910830) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
PubChem CID43910830
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Nameethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
SMILESCCCCCCOc1ccc(C(=O)NC(=S)N(CCC(=O)OCC)Cc2ccccc2)cc1
InChIInChI=1S/C26H34N2O4S/c1-3-5-6-10-19-32-23-15-13-22(14-16-23)25(30)27-26(33)28(18-17-24(29)31-4-2)20-21-11-8-7-9-12-21/h7-9,11-16H,3-6,10,17-20H2,1-2H3,(H,27,30,33)
InChIKeyLLVITAGMJYFHPH-UHFFFAOYSA-N
XLogP5.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.12
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-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910832
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
CID 3858861
ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate
CID 43910805
2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239010
ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate
CID 43910799
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate (CID 43910830) is ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate is CCCCCCOc1ccc(C(=O)NC(=S)N(CCC(=O)OCC)Cc2ccccc2)cc1.
What is the InChIKey of ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate?
The InChIKey is LLVITAGMJYFHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-3-5-6-10-19-32-23-15-13-22(14-16-23)25(30)27-26(33)28(18-17-24(29)31-4-2)20-21-11-8-7-9-12-21/h7-9,11-16H,3-6,10,17-20H2,1-2H3,(H,27,30,33).
What are the key properties of ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate?
ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate has a molecular weight of 470.64 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate is sourced from PubChem (CID 43910830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).