Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	N-phenylthioureas
Intermediate Tree Nodes	Not available
Direct Parent	N-phenylthioureas
Alternative Parents	Thiadiazoles Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	N-phenylthiourea - Heteroaromatic compound - Thiadiazole - Azole - Thiourea - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic 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
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

3D Structure

Associated Targets(Human)

MIF Tchem Macrophage migration inhibitory factor (2 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MIF Tchem Macrophage migration inhibitory factor (979 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	236.300 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	236.019 Da
Monoisotopic Mass	236.019 Da
Topological Polar Surface Area	110.000 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	218.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1=CC=C(C=C1)NC(=S)NC2=NN=CS2
IUPAC Name	1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea
InChIKey	CSUHGRXUQXQHRB-UHFFFAOYSA-N
INCHI	1S/C9H8N4S2/c14-8(12-9-13-10-6-15-9)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
Isomeric SMILES	C1=CC=C(C=C1)NC(=S)NC2=NN=CS2
Molecular Weight	236.3
Reaxy-Rn	1078091
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1078091&ln=

1-Phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea , CAS No.26907-47-1

Specifications