ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate

C28H30N2O5S — CID 43910849

IUPACethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C28H30N2O5S/c1-2-33-26(31)16-17-30(21-22-10-5-3-6-11-22)28(36)29-27(32)23-12-9-15-25(20-23)35-19-18-34-24-13-7-4-8-14-24/h3-15,20H,2,16-19,21H2,1H3,(H,29,32,36)
InChIKeySYYZHYTURQFJFZ-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.61
Rot. Bonds12

About ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate

ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate (PubChem CID 43910849) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
PubChem CID43910849
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Nameethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C28H30N2O5S/c1-2-33-26(31)16-17-30(21-22-10-5-3-6-11-22)28(36)29-27(32)23-12-9-15-25(20-23)35-19-18-34-24-13-7-4-8-14-24/h3-15,20H,2,16-19,21H2,1H3,(H,29,32,36)
InChIKeySYYZHYTURQFJFZ-UHFFFAOYSA-N
XLogP4.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798
N-(diethylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955234
ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912964
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 54790668
N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134568
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912851
ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate
CID 43910805

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate (CID 43910849) is ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate?
The InChIKey is SYYZHYTURQFJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-2-33-26(31)16-17-30(21-22-10-5-3-6-11-22)28(36)29-27(32)23-12-9-15-25(20-23)35-19-18-34-24-13-7-4-8-14-24/h3-15,20H,2,16-19,21H2,1H3,(H,29,32,36).
What are the key properties of ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate?
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate has a molecular weight of 506.62 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate is sourced from PubChem (CID 43910849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).