N-allyl-N'-(2-methyl-1,3-benzoxazol-6-yl)thiourea , CAS No.861210-67-5

CAS: 861210-67-5 Cat. No.: N935127 Molecular Weight: 247.32 PubChem CID: 4361373

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NC2=C(O1)C=C(C=C2)NC(=S)NCC=C
• IUPAC Name: 1-(2-methyl-1,3-benzoxazol-6-yl)-3-prop-2-enylthiourea
• InChIKey: WAMSLOVFRZZAKX-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3OS/c1-3-6-13-12(17)15-9-4-5-10-11(7-9)16-8(2)14-10/h3-5,7H,1,6H2,2H3,(H2,13,15,17)
• Isomeric SMILES: CC1=NC2=C(O1)C=C(C=C2)NC(=S)NCC=C
• PubChem CID: 4361373
• Molecular Weight: 247.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Oxazoles Heteroaromatic compounds Thioureas Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Thiourea - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 247.320 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 247.078 Da
• Monoisotopic Mass: 247.078 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• 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