Research chemical
CAS Number: 1008865-35-7
![Methyl 2-(1-{[(2-ethylphenyl)amino]thioxomethyl}-3-oxopiperazin-2-yl)acetate molecular structure, CAS 1008865-35-7](/structure-images/1008865-35-7.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2950628
Exact Mass
335.130363
InChIKey
VNIFGWKSPUGNSS-UHFFFAOYSA-N
IUPAC Name
methyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILES String
CCc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)OC
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Methyl 2-(1-{[(2-ethylphenyl)amino]thioxomethyl}-3-oxopiperazin-2-yl)acetate is identified by CAS 1008865-35-7, with molecular formula C16H21N3O3S, molecular weight 335.4, InChIKey VNIFGWKSPUGNSS-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
XLogP
1.5
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
23
H-bond acceptors
6
H-bond donors
2
Rotatable bonds
4
Ring count
2
Aromatic rings
1
Topological polar surface area
70.67 Ų
Computed LogP
1.31
Fragment-like structure rule
No
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
Methyl 2-(1-{[(2-ethylphenyl)amino]thioxomethyl}-3-oxopiperazin-2-yl)acetate (CAS 1008865-35-7) is an English MolGraph catalog reference, molecular formula C16H21N3O3S and molecular weight 335. 40 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
ChEMBL reports experimental activity evidence for: Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.