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1-(2,5-Dibromophenyl)thiourea - 98%, high purity , CAS No.854890-84-9
Basic Description
Synonyms
1-(2,5-Dibromophenyl)thiourea | 854890-84-9 | (2,5-dibromophenyl)thiourea | 2,5-Dibromo-phenyl-thiourea | SCHEMBL3662999 | N-(2,5-Dibromophenyl)thiourea | DTXSID40681392 | N-(2,5-Dibromophenyl)-thiourea | GDVJWWGNIMWFRJ-UHFFFAOYSA-N | MFCD14673413 | AKOS010730777 | BS-22609 | CS
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
N-phenylthioureas
Intermediate Tree Nodes
Not available
Direct Parent
N-phenylthioureas
Alternative Parents
Bromobenzenes Aryl bromides Thioureas Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
N-phenylthiourea - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea 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.
Names and Identifiers
IUPAC Name
(2,5-dibromophenyl)thiourea
INCHI
InChI=1S/C7H6Br2N2S/c8-4-1-2-5(9)6(3-4)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
GDVJWWGNIMWFRJ-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1Br)NC(=S)N)Br
Isomeric SMILES
C1=CC(=C(C=C1Br)NC(=S)N)Br
Molecular Weight
310
Reaxy-Rn
3270106
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3270106&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
310.010 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
309.86 Da
Monoisotopic Mass
307.862 Da
Topological Polar Surface Area
70.100 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
177.000
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
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