N,N'-Dihexyl-Thiourea - ≥95% , CAS No.21071-28-3

CAS: 21071-28-3 Cat. No.: D168532 Molecular Weight: 244.446 EC Number: 244-191-0

GRADE & PURITY ≥95%

Synonyms

MFCD00014468 | SCHEMBL1276746 | 1,3-(Dihexyl)thiourea | 1,3-dihexylthiourea | N,N'-Di-n-hexylthiourea | dihexyl thiourea | Thiourea, N,N'-dihexyl- | AKOS022143522 | MS-22009 | DTXSID10175298 | 1,3-di-n-hexyl-thiourea | CYYJFWJNIQDCLT-UHFFFAOYSA-N | N,N'-d

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00014468 | SCHEMBL1276746 | 1, 3-(Dihexyl)thiourea | 1, 3-dihexylthiourea | N, N'-Di-n-hexylthiourea | dihexyl thiourea | Thiourea, N, N'-dihexyl- | AKOS022143522 | MS-22009 | DTXSID10175298 | 1, 3-di-n-hexyl-thiourea | CYYJFWJNIQDCLT-UHFFFAOYSA-N | N, N'-d

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCNC(=S)NCCCCCC
• IUPAC Name: 1,3-dihexylthiourea
• InChIKey: CYYJFWJNIQDCLT-UHFFFAOYSA-N
• INCHI: 1S/C13H28N2S/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)
• Isomeric SMILES: CCCCCCNC(=S)NCCCCCC
• Molecular Weight: 244.446
• Reaxy-Rn: 1774031
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1774031&ln=

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: Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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: 244.440 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 10
• Exact Mass: 244.197 Da
• Monoisotopic Mass: 244.197 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 144.000
• 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