ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C18H23N3O5S — CID 4926862

IUPACethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCC
InChIInChI=1S/C18H23N3O5S/c1-3-25-14-8-6-5-7-12(14)16(23)20-18(27)21-10-9-19-17(24)13(21)11-15(22)26-4-2/h5-8,13H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,23,27)
InChIKeyUIPJVPPRAMBHNE-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.85
Rot. Bonds6

About ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4926862) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4926862
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nameethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCC
InChIInChI=1S/C18H23N3O5S/c1-3-25-14-8-6-5-7-12(14)16(23)20-18(27)21-10-9-19-17(24)13(21)11-15(22)26-4-2/h5-8,13H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,23,27)
InChIKeyUIPJVPPRAMBHNE-UHFFFAOYSA-N
XLogP0.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356044
2-ethoxyethyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960891
dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17045450
ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926837
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
ethyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4926836
decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4926862) is ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCC.
What is the InChIKey of ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is UIPJVPPRAMBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-3-25-14-8-6-5-7-12(14)16(23)20-18(27)21-10-9-19-17(24)13(21)11-15(22)26-4-2/h5-8,13H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,23,27).
What are the key properties of ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 393.47 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4926862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).