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

C25H32N2O4S — CID 43910832

IUPACethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
SMILESCCCCCOc1ccc(C(=O)NC(=S)N(CCC(=O)OCC)Cc2ccccc2)cc1
InChIInChI=1S/C25H32N2O4S/c1-3-5-9-18-31-22-14-12-21(13-15-22)24(29)26-25(32)27(17-16-23(28)30-4-2)19-20-10-7-6-8-11-20/h6-8,10-15H,3-5,9,16-19H2,1-2H3,(H,26,29,32)
InChIKeyMILHUIPVFTZLEE-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.73
Rot. Bonds12

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

ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate (PubChem CID 43910832) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
PubChem CID43910832
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Nameethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
SMILESCCCCCOc1ccc(C(=O)NC(=S)N(CCC(=O)OCC)Cc2ccccc2)cc1
InChIInChI=1S/C25H32N2O4S/c1-3-5-9-18-31-22-14-12-21(13-15-22)24(29)26-25(32)27(17-16-23(28)30-4-2)19-20-10-7-6-8-11-20/h6-8,10-15H,3-5,9,16-19H2,1-2H3,(H,26,29,32)
InChIKeyMILHUIPVFTZLEE-UHFFFAOYSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.73
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-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830
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
ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
CID 3858861
ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate
CID 43910805
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate
CID 43910799
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600
N-(dipropylcarbamothioyl)-4-ethoxybenzamide
CID 4948995

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate (CID 43910832) is ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate is CCCCCOc1ccc(C(=O)NC(=S)N(CCC(=O)OCC)Cc2ccccc2)cc1.
What is the InChIKey of ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate?
The InChIKey is MILHUIPVFTZLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-3-5-9-18-31-22-14-12-21(13-15-22)24(29)26-25(32)27(17-16-23(28)30-4-2)19-20-10-7-6-8-11-20/h6-8,10-15H,3-5,9,16-19H2,1-2H3,(H,26,29,32).
What are the key properties of ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate?
ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate has a molecular weight of 456.61 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate is sourced from PubChem (CID 43910832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).