ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C16H18FN3O4S — CID 4926890

IUPACethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O4S/c1-2-24-13(21)9-12-15(23)18-7-8-20(12)16(25)19-14(22)10-3-5-11(17)6-4-10/h3-6,12H,2,7-9H2,1H3,(H,18,23)(H,19,22,25)
InChIKeyZBJKQOHXIXTDEQ-UHFFFAOYSA-N
MW367.40 g/mol
LogP0.59
Rot. Bonds4

About ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4926890) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4926890
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Nameethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O4S/c1-2-24-13(21)9-12-15(23)18-7-8-20(12)16(25)19-14(22)10-3-5-11(17)6-4-10/h3-6,12H,2,7-9H2,1H3,(H,18,23)(H,19,22,25)
InChIKeyZBJKQOHXIXTDEQ-UHFFFAOYSA-N
XLogP0.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4926890) is ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is ZBJKQOHXIXTDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-2-24-13(21)9-12-15(23)18-7-8-20(12)16(25)19-14(22)10-3-5-11(17)6-4-10/h3-6,12H,2,7-9H2,1H3,(H,18,23)(H,19,22,25).
What are the key properties of ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 367.40 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4926890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).