1-Acetyl-3-thiosemicarbazide - ≥95% , CAS No.2302-88-7

CAS: 2302-88-7 Cat. No.: A339685 Molecular Weight: 133.17 EC Number: 218-956-4

GRADE & PURITY ≥95%

Synonyms

1-Acetylthiosemicarbazide | acetamidothiourea | NSIMQTOXNOFWBP-UHFFFAOYSA- | C3H7N3OS | NSC 202518 | NSC202518 | NSC-202518 | AB01319949-02 | SCHEMBL764265 | AKOS008967348 | SB85978 | 1-Acetyl-3-thiosemicarbazide, 95% | MFCD00004932 | Acetylthiosemicarbaz

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

1-Acetylthiosemicarbazide | acetamidothiourea | NSIMQTOXNOFWBP-UHFFFAOYSA- | C3H7N3OS | NSC 202518 | NSC202518 | NSC-202518 | AB01319949-02 | SCHEMBL764265 | AKOS008967348 | SB85978 | 1-Acetyl-3-thiosemicarbazide, 95% | MFCD00004932 | Acetylthiosemicarbaz

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NNC(=S)N
• IUPAC Name: acetamidothiourea
• InChIKey: NSIMQTOXNOFWBP-UHFFFAOYSA-N
• INCHI: 1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8)
• Isomeric SMILES: CC(=O)NNC(=S)N
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 133.17
• Reaxy-Rn: 1099280
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099280&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Hydrazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiosemicarbazides
• Alternative Parents: Acetamides Carboxylic acid hydrazides Organosulfur compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetamide - Thiosemicarbazide - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thiosemicarbazides. These are compounds containing a derivative of thiosemicarbazide with the general structure R1N(R2)N(R3)C(=S)N(R4)R5 (R1-R5=H, alkyl, aryl) where the ketone group has carbonyl group has been replaced with a thiocarbonyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water (partly).
• Sensitivity: Light sensitive
• Refractive Index: n20D1.59 (Predicted)
• Boil Point(°C): 323.75° C (Predicted)
• Melt Point(°C): 165-168° C
• Molecular Weight: 133.180 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 133.031 Da
• Monoisotopic Mass: 133.031 Da
• Topological Polar Surface Area: 99.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 113.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1