2-[5-(Methylthio)-1,3,4-oxadiazol-2-yl]benzenamine - CAS 254972-05-9

Catalog:	BB056629
Product Name:	2-[5-(Methylthio)-1,3,4-oxadiazol-2-yl]benzenamine
CAS:	254972-05-9
Synonyms:	2-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)aniline; 5-(2-Aminophenyl)-2-methylthio-1,3,4-oxadiazole; 5-(2-aminophenyl)-2-methylsulfanyl-1,3,4-oxadiazole

Technical Data

IUPAC Name:	2-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)aniline
Description:	2-[5-(Methylthio)-1,3,4-oxadiazol-2-yl]benzenamine is a useful reagent in synthesis of dihydrooxadiazolethione by cyclocondensation of anthranilic hydrazide with carbon sulfide in alkaline medium. It was also used in preparation of pyrimidine derivatives as antitumor agents.
Molecular Weight:	207.25
Molecular Formula:	C9H9N3OS
Canonical SMILES:	CSC1=NN=C(O1)C2=CC=CC=C2N
InChI:	InChI=1S/C9H9N3OS/c1-14-9-12-11-8(13-9)6-4-2-3-5-7(6)10/h2-5H,10H2,1H3
InChI Key:	WBXNFNWTUQOKHL-UHFFFAOYSA-N
References:	Britsun, V., et al. Russ. J. Org. Chem., 41, 1333 (2005); Ueda, K., et al. PCT Int. Appl. (2000), WO 2000004014 A1 20000127..

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.04663309
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	207.04663309
Rotatable Bond Count:	2
Topological Polar Surface Area:	90.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6