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13431-41-9,MFCD00025145
Catalog No.:AA003KQ2

13431-41-9 | 4-Benzyl-3-thiosemicarbazide

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
95%
in stock  
$54.00   $38.00
- +
5g
95%
in stock  
$137.00   $96.00
- +
10g
95%
in stock  
$236.00   $166.00
- +
25g
95%
in stock  
$477.00   $334.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
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  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA003KQ2
Chemical Name:
4-Benzyl-3-thiosemicarbazide
CAS Number:
13431-41-9
Molecular Formula:
C8H11N3S
Molecular Weight:
181.2580
MDL Number:
MFCD00025145
SMILES:
NNC(=S)NCc1ccccc1
NSC Number:
263514
Properties
Properties
 
BP:
320.4±35.0 °C(Predicted)  
Form:
Solid  
MP:
128 °C  
Storage:
Inert atmosphere;2-8℃;  

Computed Properties
 
Complexity:
143  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
3  
Rotatable Bond Count:
2  
XLogP3:
0.4  

Downstream Synthesis Route

[1]Locationinpatent:experimentalpartHuang,He;Chen,Qin;Ku,Xin;Meng,Linghua;Lin,Liping;Wang,Xiang;Zhu,Caihua;Wang,Yi;Chen,Zhi;Li,Ming;Jiang,Hualiang;Chen,Kaixian;Ding,Jian;Liu,Hong[JournalofMedicinalChemistry,2010,vol.53,#8,p.3048-3064]

[2]He,Zhangxu;Qiao,Hui;Yang,Feifei;Zhou,Wenjuan;Gong,Yunpeng;Zhang,Xinhui;Wang,Haojie;Zhao,Bing;Ma,Liying;Liu,Hong-min;Zhao,Wen[EuropeanJournalofMedicinalChemistry,2019,vol.184]

[3]Locationinpatent:schemeortableBrandt,ThomasA.;Caron,Stéphane;Damon,DavidB.;DiBrino,Joseph;Ghosh,Arun;Griffith,DavidA.;Kedia,Sandeep;Ragan,JohnA.;Rose,PeterR.;Vanderplas,BrianC.;Wei,Lulin[Tetrahedron,2009,vol.65,#16,p.3292-3304]

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[9]Locationinpatent:experimentalpartGuezel,Oezlen;Karali,Nilguen;Salman,Aydin[BioorganicandMedicinalChemistry,2008,vol.16,#19,p.8976-8987]

[10]Locationinpatent:schemeortableDe,SuryaK.;Chen,Vida;Stebbins,JohnL.;Chen,Li-Hsing;Cellitti,JasonF.;Machleidt,Thomas;Barile,Elisa;Riel-Mehan,Megan;Dahl,Russell;Yang,Li;Emdadi,Aras;Murphy,Ria;Pellecchia,Maurizio[BioorganicandMedicinalChemistry,2010,vol.18,#2,p.590-596]

[11]Locationinpatent:experimentalpartHassan,AlaaA.;Abdel-Latif,FathyF.;El-Din,AhmedM.Nour;Abdel-Aziz,Mohamed;Mostafa,SaraM.;Braese,Stefan[JournalofHeterocyclicChemistry,2011,vol.48,#5,p.1050-1055]

[12]Yang,Seung-Ju;Choe,Ji-Hye;Gong,Young-Dae[ACSCombinatorialScience,2016,vol.18,#8,p.499-506]

[13]CurrentPatentAssignee:ICAHNSCHOOLOFMEDICINEATMOUNTSINAI-WO2019/100062,2019,A1Locationinpatent:Paragraph0019

[14]ElMajzoub,Rania;Fayyad-kazan,Mohammad;NasrElDine,Assaad;Makki,Rawan;Hamade,Eva;Grée,René;Hachem,Ali;Talhouk,Rabih;Fayyad-Kazan,Hussein;Badran,Bassam[GenesandGenomics,2019,vol.41,#12,p.1431-1443]

[15]Darji,DrashtiG.;Patel,DhavalB.;Patel,HiteshD.;Patel,KrupaR.;Rajani,DhanjiP.;Rajani,SmitaD.[JournalofHeterocyclicChemistry,2020]

[16]Bo-Wang;He,Zhang-Xu;Li,Yi-Han;Liu,Hong-Min;Ma,Li-Ying;Ma,Qin;Tao,Yuan-Yuan;Wang,Hao-Jie;Wu,Hui-Pan;Zhang,Xin-Hui;Zhao,Bing[EuropeanJournalofMedicinalChemistry,2020,vol.199]

[17]Yakan,Hasan[TurkishJournalofChemistry,2020,vol.44,#4,p.1085-1099]

[18]Afzal,Saira;Hameed,Abdul;Iqbal,Jamshed;Pelletier,Julie;Sévigny,Jean;al-Rashida,Mariya[FrontiersinPharmacology,2020,vol.11]

[19]Bignon,Jérôme;Brotin,Emilie;Denoyelle,Christophe;ElDine,AssaadNasr;Elie,Nicolas;Grée,René;Hachem,Ali;Hedir,Siham;Jouanne,Marie;Justaud,Frédéric;Levoin,Nicolas;Paysant,Hippolyte;Poulain,Laurent;Roisnel,Thierry;Roussi,Fanny;Soulieman,Ali;Tasseau,Olivier;Voisin-Chiret,AnneSophie;Weiswald,LouisBastien[OrganicandBiomolecularChemistry,2021,vol.19,#41,p.8968-8987]

[20]deAquino,ThiagoM.;França,PauloH.B.;Rodrigues,ÉricaE.E.S.;Nascimento,IgorJ.S.;Santos-Júnior,PauloF.S.;Aquino,PedroG.V.;Santos,MarianaS.;Queiroz,AlineC.;Araújo,MorganaV.;Alexandre-Moreira,MagnaS.;Rodrigues,RaizaR.L.;Rodrigues,KlingerA.F.;Freitas,JohnnatanD.;Bri-Card,Jacques;Meneghetti,MarioR.;Bourguignon,Jean-Jacques;Schmitt,Martine;daSilva-Júnior,EdeildoF.;deAraújo-Júnior,JoãoX.[MedicinalChemistry,2022,vol.18,#2,p.151-169]

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[1]Pharmazie,1979,vol.34,p.537-538

50844-81-0    13431-41-9   
3-(5-Benzylamino-1,3,4thiadiazol-2-ylmethyl)-2-methyl-3H-quinazolin-4-one 

[1]Khalil;Habib[Farmaco,EdizioneScientifica,1987,vol.42,#12,p.973-978]

[1]JournalofOrganicChemistryUSSR(EnglishTranslation),1988,vol.24,p.1648-1654    ZhurnalOrganicheskoiKhimii,1988,vol.24,p.1827-1835

4-benzyl-3-hydroxy-5-mercapto-1,2,4-triazole 
  13431-41-9    541-41-3    622-78-6    3034-48-8   
4-benzyl-3-hydroxy-5-(5-nitrothien-2-yl)mercapto1,2,4-triazole 

[1]Patent:US5883110,1999,A

[2]Patent:US6080772,2000,A

Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

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