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Chemistry
Organic Building Blocks
Amines
2-Acetylhydrazinecarbothioamide
Chemistry
Organic Building Blocks
Amines
Amides Hydrazines Hydrazides Thioureas Aliphatic Chain Hydrocarbons

[ CAS No. 2302-88-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 2302-88-7
Chemical Structure| 2302-88-7
Structure of 2302-88-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2302-88-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2302-88-7 ]

SDS Specification
Alternatived Products of [ 2302-88-7 ]

Product Details of [ 2302-88-7 ]

CAS No. :2302-88-7 MDL No. :MFCD00004932
Formula : C3H7N3OS Boiling Point : -
Linear Structure Formula :- InChI Key :NSIMQTOXNOFWBP-UHFFFAOYSA-N
M.W : 133.17 Pubchem ID :2723592
Synonyms :

Calculated chemistry of [ 2302-88-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 32.84
TPSA : 99.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : -0.92
Log Po/w (WLOGP) : -1.13
Log Po/w (MLOGP) : -0.99
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : -0.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.11
Solubility : 172.0 mg/ml ; 1.29 mol/l
Class : Highly soluble
Log S (Ali) : -0.68
Solubility : 27.8 mg/ml ; 0.209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.08
Solubility : 111.0 mg/ml ; 0.834 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 2302-88-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310-P321-P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2302-88-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 2302-88-7 ]
  • Downstream synthetic route of [ 2302-88-7 ]

[ 2302-88-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 2302-88-7 ]
  • [ 52838-39-8 ]
Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1929, vol. <2> 122, p. 306
[2] RSC Advances, 2013, vol. 3, # 21, p. 7684 - 7687
  • 2
  • [ 2302-88-7 ]
  • [ 1518-16-7 ]
  • [ 52838-39-8 ]
  • [ 1022193-69-6 ]
  • [ 1022193-73-2 ]
Reference： [1] Journal of Heterocyclic Chemistry, 2008, vol. 45, # 2, p. 323 - 328
  • 3
  • [ 2302-88-7 ]
  • [ 108-33-8 ]
Reference： [1] Yakugaku Zasshi, 1952, vol. 72, p. 376[2] Chem.Abstr., 1953, p. 3856
[3] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 11, p. 5126 - 5129
  • 4
  • [ 79-19-6 ]
  • [ 75-36-5 ]
  • [ 2302-88-7 ]
YieldReaction ConditionsOperation in experiment
65% at 0℃; Reflux Intermediate 26: 2-Acetylhvdrazinecarbothioamide; To a solution of thiosemicarbazide (9.1 Og, O.I Omol) in anhydrous THF (100ml) was added acetyl chloride (8.64g, 0.11 mol) at O0C slowly. The mixture was heated to reflux for 3hs. After cooling, water (100 mL) was added and the mixture was extracted with ethyl acetate (3 x 10OmL). The organic phase was washed with brine, dried and concentrated under reduced pressure. Purification by column chromatography (MeOH/DCM=1/1 ) gave the title compound (8.64g, 65percent yield); mass spectrum (ESI) m/z calcd for C3H7N3OS 133.03, found 134.0 (MH+).
Reference： [1] Patent: WO2009/87220, 2009, A1, . Location in patent: Page/Page column 57
[2] Yakugaku Zasshi, 1952, vol. 72, p. 376[3] Chem.Abstr., 1953, p. 3856
[4] Synthetic Communications, 2004, vol. 34, # 22, p. 4189 - 4198
[5] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2010, vol. 76, # 5, p. 531 - 536
[6] ChemMedChem, 2017, vol. 12, # 12, p. 972 - 985
  • 5
  • [ 64-19-7 ]
  • [ 79-19-6 ]
  • [ 2302-88-7 ]
YieldReaction ConditionsOperation in experiment
60% for 2 h; Reflux A suspension of thiosemicarbazide 2 (5.0 g, 55 mmol) in glacial acetic acid (25 ml) was heated under reflux for 2 h to give a clear solution. The crude acetylthiosemicarbazide slowly crystallised from solution on cooling. It was recrystallised from ethanol to give the pure product. Yield (4.4 g, 60percent), m.p. 163-165 °C (lit.1 m.p. 166 °C).
Reference： [1] Synthetic Communications, 2004, vol. 34, # 22, p. 4189 - 4198
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 380 - 386
  • 6
  • [ 2290-65-5 ]
  • [ 1068-57-1 ]
  • [ 2302-88-7 ]
Reference： [1] Tetrahedron Letters, 2012, vol. 53, # 39, p. 5238 - 5242
[2] RSC Advances, 2013, vol. 3, # 21, p. 7684 - 7687
  • 7
  • [ 108-24-7 ]
  • [ 79-19-6 ]
  • [ 2302-88-7 ]
Reference： [1] Chemische Berichte, 1896, vol. 29, p. 1515
[2] , 1972, vol. 8, p. 1760 - 1761[3] Zhurnal Organicheskoi Khimii, 1972, vol. 8, p. 1722 - 1724
[4] Chemische Berichte, 1896, vol. 29, p. 2514
[5] Archiv der Pharmazie (Weinheim, Germany), 1951, vol. 284, p. 53,57
[6] Chemische Berichte, 1952, vol. 85, p. 1122,1126[7] Chemische Berichte, 1954, vol. 87, p. 1385,1387
[8] European Journal of Medicinal Chemistry, 1996, vol. 31, # 4, p. 301 - 309

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