Benzaldehyde semicarbazone
PubChem CID
6861419
Structure
Molecular Formula
Synonyms
- Benzaldehyde semicarbazone
- Benzylidenesemicarbazide
- 1574-10-3
- 1-Benzylidenesemicarbazide
- HYDRAZINECARBOXAMIDE, 2-(PHENYLMETHYLENE)-
Molecular Weight
163.18 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-07-03
- Modify:2025-01-25
Chemical Structure Depiction
[(E)-benzylideneamino]urea
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
AKGUXECGGCUDCV-UXBLZVDNSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC=C(C=C1)/C=N/NC(=O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C8H9N3O
Computed by PubChem 2.2 (PubChem release 2024.11.20)
1574-10-3
- benzaldehyde semicarbazone
- BS compound
- Benzaldehyde semicarbazone
- Benzylidenesemicarbazide
- 1574-10-3
- 1-Benzylidenesemicarbazide
- HYDRAZINECARBOXAMIDE, 2-(PHENYLMETHYLENE)-
- Benzaldehyde, semicarbazone
- TC5TH7Q6CZ
- 2-benzylidenehydrazinecarboxamide
- NSC 1591
- NSC-1591
- EINECS 216-397-0
- AI3-03680
- [(E)-benzylideneamino]urea
- [(E)-(phenylmethylidene)amino]urea
- BENZALDEHYDE SEMICARBAZONE 97
- (E)-2-Benzylidenehydrazine-1-carboxamide
- 17539-53-6
- Benzaldehyde-13CSemicarbazone
- DTXSID90879409
- BS compound
- (E)-2-benzylidenehydrazinecarboxamide
- MFCD00025400
- UNII-TC5TH7Q6CZ
- (E)-Benzaldehyde Semicarbazone
- CHEMBL1957553
- Benzaldehyde semicarbazone, 97%
- NSC1591
- DTXCID401017420
- 1331636-03-3
- STL302978
- AKOS000304635
- (2E)-2-benzylidenehydrazinecarboxamide
- 6Y-0609
- J-501846
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
163.18 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
163.074561919 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
163.074561919 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
67.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
173
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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)
NIST Number
242328
Library
Main library
Total Peaks
102
m/z Top Peak
103
m/z 2nd Highest
119
m/z 3rd Highest
120
Thumbnail
NIST Number
46898
Library
Replicate library
Total Peaks
45
m/z Top Peak
119
m/z 2nd Highest
103
m/z 3rd Highest
60
Thumbnail
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 Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope 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=AKGUXECGGCUDCV-UXBLZVDNSA-N
- 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.html
- ChemIDplusBenzaldehyde semicarbazonehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001574103ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseBenzaldehyde semicarbazonehttps://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1591
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-noticeBenzaldehyde semicarbazonehttps://echa.europa.eu/substance-information/-/substanceinfo/100.014.907
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingBENZALDEHYDE SEMICARBAZONEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/TC5TH7Q6CZ
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawHydrazinecarboxamide, 2-(phenylmethylene)-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseHYDRAZINECARBOXAMIDE, 2-(PHENYLMETHYLENE)-https://spectrabase.com/spectrum/84jRDoWYP8sHydrazinecarboxamide, 2-(phenylmethylene)-https://spectrabase.com/spectrum/HnXfSnpONfIBENZALDEHYDE, SEMICARBAZONEhttps://spectrabase.com/spectrum/BOzl1KzFyPY1-benzylidenesemicarbazidehttps://spectrabase.com/spectrum/JSFAcBBuODIBENZALDEHYDE, SEMICARBAZONEhttps://spectrabase.com/spectrum/8PGkB84zG59benzaldehyde, semicarbazonehttps://spectrabase.com/spectrum/Hd6Ze7ZfAiU
- Springer Nature
- WikidataHYDRAZINECARBOXAMIDE, 2-(PHENYLMETHYLENE)-https://www.wikidata.org/wiki/Q82861513
- 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.htmlbenzaldehyde semicarbazonehttps://www.ncbi.nlm.nih.gov/mesh/67512112
- PATENTSCOPE (WIPO)SID 388665428https://pubchem.ncbi.nlm.nih.gov/substance/388665428
CONTENTS