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5-Bromo-2-(phenylmethylthio)pyrimidine

5-Bromo-2-(phenylmethylthio)pyrimidine - CAS 79686-18-3

Catalog:	BB036400
Product Name:	5-Bromo-2-(phenylmethylthio)pyrimidine
CAS:	79686-18-3
Synonyms:	5-bromo-2-(phenylmethylthio)pyrimidine; 2-benzylsulfanyl-5-bromopyrimidine

Technical Data

Patents

Computed Properties

IUPAC Name:	2-benzylsulfanyl-5-bromopyrimidine
Description:	5-Bromo-2-(phenylmethylthio)pyrimidine (CAS# 79686-18-3) is a useful research chemical.
Molecular Weight:	281.17
Molecular Formula:	C11H9BrN2S
Canonical SMILES:	C1=CC=C(C=C1)CSC2=NC=C(C=N2)Br
InChI:	InChI=1S/C11H9BrN2S/c12-10-6-13-11(14-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2
InChI Key:	LXOANVAJTYXINB-UHFFFAOYSA-N
LogP:	3.53140

Publication Number	Title	Priority Date
DE-3803063-A1	THIOHURINE DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF AND THEIR USE FOR THE NEUTRON CAPTURE THERAPY OF MALIGNEN MELANOMAS	19880129
CA-1200495-A	Pyrimidine-2-sulphides and their s-oxides for use in medicine and methods of use therefor, pharmaceutical compositions containing them, processes for their preparation and suchcompounds when novel per se	19800110
EP-0033195-A1	Pyrimidine-2-sulphides and their S-oxides for use in medicine, pharmaceutical compositions containing them, processes for their preparation and such compounds when novel per se	19800110
EP-0033195-B1	Pyrimidine-2-sulphides and their s-oxides for use in medicine, pharmaceutical compositions containing them, processes for their preparation and such compounds when novel per se	19800110
US-4423047-A	Pyrimidine-2-sulphides and their S-oxides for use in medicine and methods of use therefor, pharmaceutical compositions containing them, processes for their preparation and per se novel sulphides and S-oxides	19800110

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Complexity:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	279.96698
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	279.96698
Rotatable Bond Count:	3
Topological Polar Surface Area:	51.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2