ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate

C22H32N2O3S — CID 43910831

IUPACethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)CCC1CCCCC1
InChIInChI=1S/C22H32N2O3S/c1-2-27-21(26)15-16-24(17-19-11-7-4-8-12-19)22(28)23-20(25)14-13-18-9-5-3-6-10-18/h4,7-8,11-12,18H,2-3,5-6,9-10,13-17H2,1H3,(H,23,25,28)
InChIKeyRTBRMYSAQVMLAX-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.20
Rot. Bonds9

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

ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate (PubChem CID 43910831) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate
PubChem CID43910831
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Nameethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)CCC1CCCCC1
InChIInChI=1S/C22H32N2O3S/c1-2-27-21(26)15-16-24(17-19-11-7-4-8-12-19)22(28)23-20(25)14-13-18-9-5-3-6-10-18/h4,7-8,11-12,18H,2-3,5-6,9-10,13-17H2,1H3,(H,23,25,28)
InChIKeyRTBRMYSAQVMLAX-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.20
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(cyclohexanecarbonylcarbamothioyl)amino]propanoate
CID 43910805
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide
CID 54790408
ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate
CID 43910799
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910832
ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830
ethyl 2-[benzyl-(2-cyclobutylacetyl)amino]acetate
CID 103707142
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(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate?
The IUPAC name of ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate (CID 43910831) is ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)CCC1CCCCC1.
What is the InChIKey of ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate?
The InChIKey is RTBRMYSAQVMLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-2-27-21(26)15-16-24(17-19-11-7-4-8-12-19)22(28)23-20(25)14-13-18-9-5-3-6-10-18/h4,7-8,11-12,18H,2-3,5-6,9-10,13-17H2,1H3,(H,23,25,28).
What are the key properties of ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate?
ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate has a molecular weight of 404.58 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate is sourced from PubChem (CID 43910831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).