ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate

C23H28N2O6S — CID 43910798

IUPACethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H28N2O6S/c1-5-31-20(26)11-12-25(15-16-9-7-6-8-10-16)23(32)24-22(27)17-13-18(28-2)21(30-4)19(14-17)29-3/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,24,27,32)
InChIKeyNXINTERVWXZSDI-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.18
Rot. Bonds10

About ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate

ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate (PubChem CID 43910798) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
PubChem CID43910798
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Nameethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H28N2O6S/c1-5-31-20(26)11-12-25(15-16-9-7-6-8-10-16)23(32)24-22(27)17-13-18(28-2)21(30-4)19(14-17)29-3/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,24,27,32)
InChIKeyNXINTERVWXZSDI-UHFFFAOYSA-N
XLogP3.18
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[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-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate
CID 43910805
ethyl 3-[benzyl-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]amino]propanoate
CID 43910799
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate
CID 43910831
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
CID 3858861

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate (CID 43910798) is ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate?
The InChIKey is NXINTERVWXZSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-5-31-20(26)11-12-25(15-16-9-7-6-8-10-16)23(32)24-22(27)17-13-18(28-2)21(30-4)19(14-17)29-3/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,24,27,32).
What are the key properties of ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate?
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate has a molecular weight of 460.55 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate is sourced from PubChem (CID 43910798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).