[2-(Dimethylamino)ethyl]thiourea - ≥98% , CAS No.86114-63-8

CAS: 86114-63-8 Cat. No.: D1001985 Molecular Weight: 147.240 EC Number: 842-804-1

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)CCNC(=S)N
• IUPAC Name: 2-(dimethylamino)ethylthiourea
• InChIKey: XRBASCIKRNFZPF-UHFFFAOYSA-N
• INCHI: 1S/C5H13N3S/c1-8(2)4-3-7-5(6)9/h3-4H2,1-2H3,(H3,6,7,9)
• Molecular Weight: 147.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioureas

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioureas
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioureas
• Alternative Parents: Trialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Thiourea - Tertiary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea 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

• Molecular Weight: 147.240 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 147.083 Da
• Monoisotopic Mass: 147.083 Da
• Topological Polar Surface Area: 73.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 92.200
• 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