5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone
PubChem CID
2828334
Structure
Molecular Formula
Synonyms
- Necrostatin-1
- 4311-88-0
- MTH-DL-Tryptophan
- 5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone
- Necrostatin 1
Molecular Weight
259.33 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-05-21
- Modify:2025-01-18
Description
5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
Chemical Structure Depiction
5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
TXUWMXQFNYDOEZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H13N3OS
Computed by PubChem 2.2 (PubChem release 2021.10.14)
4311-88-0
- Nec-1 compound
- necrostatin-1
- Necrostatin-1
- 4311-88-0
- MTH-DL-Tryptophan
- 5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone
- Necrostatin 1
- Nec-1
- 5-((1H-indol-3-yl)methyl)-3-methyl-2-thioxoimidazolidin-4-one
- MTH-trp
- methyl-thiohydantoin-tryptophan
- C13H13N3OS
- 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
- MFCD00056916
- 4-imidazolidinone, 5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-
- Methylthiohydantoin-DL-tryptophan;MTH-DL-tryptophan
- Necrostatin-1?
- NECROSTATIN
- CID2828334
- 5-(indol-3-ylmethyl)-3-methyl-2-thio-Hydantoin
- Oprea1_645908
- CBDivE_006695
- MLS006011643
- SCHEMBL856922
- CHEMBL195008
- GTPL9750
- methylthiohydantoin-DL-tryptophan
- BDBM36371
- CHEBI:91658
- DTXSID40385186
- TXUWMXQFNYDOEZ-UHFFFAOYSA-N
- 5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxoimidazolidin-4-one
- HMS3229H21
- HMS3268N04
- HMS3413G04
- HMS3653J04
- HMS3673K15
- HMS3677G04
- BCP06760
- EX-A2108
- Nec-1 , Necrostatin 1
- Necrostatin-1, >=98% (HPLC)
- s8037
- STL452869
- STL511330
- AKOS001662677
- AKOS016050497
- AKOS023092523
- CCG-265032
- CS-1666
- SDCCGSBI-0207171.P004
- NCGC00092372-01
- NCGC00092372-02
- NCGC00092372-03
- NCGC00092372-15
- AC-32084
- AS-10165
- DA-66007
- HY-15760
- SMR001375661
- DB-051029
- N1174
- SW219795-1
- AB00073999-01
- BRD-A36318220-001-01-3
- BRD-A36318220-001-08-8
- BRD-A36318220-001-09-6
- BRD-A36318220-001-11-2
- Q27163481
- Hydantoin, 5-(indol-3-ylmethyl)-3-methyl-2-thio- (7CI,8CI)
- 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone
- 4-Imidazolidinone, 5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo- (9CI)
- 5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone, Nec-1
- 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
259.33 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
259.07793322 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
259.07793322 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
80.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
373
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=TXUWMXQFNYDOEZ-UHFFFAOYSA-N
- BindingDBLICENSEAll data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).https://www.bindingdb.org/rwd/bind/info.jsp5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone, Nec-1https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=36371
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jspnecrostatin-1https://ctdbase.org/detail.go?type=chem&acc=C507699
- IUPHAR/BPS Guide to PHARMACOLOGYLICENSEThe Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)https://www.guidetopharmacology.org/about.jsp#licenseGuide to Pharmacology Target Classificationhttps://www.guidetopharmacology.org/targets.jsp
- ChEBI5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinonehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91658
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- EPA DSSToxNecrostatin-1https://comptox.epa.gov/dashboard/DTXSID40385186CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinonehttp://www.hmdb.ca/metabolites/HMDB0255500
- Japan Chemical Substance Dictionary (Nikkaji)
- Nature Chemical Biology
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/aboutnecrostatin-1https://pharos.nih.gov/ligands/X4J7YJJQLLAA
- Springer Nature
- Wikidata5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinonehttps://www.wikidata.org/wiki/Q27163481
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlnecrostatin-1https://www.ncbi.nlm.nih.gov/mesh/67507699
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403200213https://pubchem.ncbi.nlm.nih.gov/substance/403200213
CONTENTS