EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:62876 - LDW639

ChEBI IDCHEBI:62876
ChEBI NameLDW639
Stars
DefinitionA thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one which is substituted at position 2 by a p-(aminomethyl)phenyl group.
Last Modified22 February 2019
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC14H15N3OS
Net Charge0
Average Mass273.361
Monoisotopic Mass273.09358
SMILESNCc1ccc(-c2nc3c(c(=O)n2)CSCC3)cc1
InChIInChI=1S/C14H15N3OS/c15-7-9-1-3-10(4-2-9)13-16-12-5-6-19-8-11(12)14(18)17-13/h1-4H,5-8,15H2,(H,16,17,18)
InChIKeyJIFVMXFPCPTMIM-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
LDW639 (CHEBI:62876) is a organic sulfide (CHEBI:16385)
LDW639 (CHEBI:62876) is a primary amino compound (CHEBI:50994)
LDW639 (CHEBI:62876) is a thiopyranopyrimidine (CHEBI:62886)
IUPAC Name 
2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one
Citations