ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate

C20H28N2O3S — CID 43910805

IUPACethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)C1CCCCC1
InChIInChI=1S/C20H28N2O3S/c1-2-25-18(23)13-14-22(15-16-9-5-3-6-10-16)20(26)21-19(24)17-11-7-4-8-12-17/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,21,24,26)
InChIKeyKFFYMQNJAQVIJG-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.42
Rot. Bonds7

About ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate

ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate (PubChem CID 43910805) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate
PubChem CID43910805
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Nameethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)C1CCCCC1
InChIInChI=1S/C20H28N2O3S/c1-2-25-18(23)13-14-22(15-16-9-5-3-6-10-16)20(26)21-19(24)17-11-7-4-8-12-17/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,21,24,26)
InChIKeyKFFYMQNJAQVIJG-UHFFFAOYSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate
CID 43910831
N-[benzyl(2-hydroxyethyl)carbamothioyl]cyclopropanecarboxamide
CID 2422869
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
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-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830
ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate
CID 43910799
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
ethyl 3-[benzyl-[2-(2-methylphenyl)acetyl]amino]propanoate
CID 43910778
methyl 3-[benzyl(cyclohexylcarbamoyl)amino]propanoate
CID 42697991

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate?
The IUPAC name of ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate (CID 43910805) is ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate?
The InChIKey is KFFYMQNJAQVIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-2-25-18(23)13-14-22(15-16-9-5-3-6-10-16)20(26)21-19(24)17-11-7-4-8-12-17/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,21,24,26).
What are the key properties of ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate?
ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate has a molecular weight of 376.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate is sourced from PubChem (CID 43910805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).