Marvin  11090913262D          

  8  8  0  0  0  0            999 V2000
   -3.9679   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -1.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -2.6125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
M  END
> <ID>
CHEBI:348530

> <NAME>
thiouracil

> <DEFINITION>
A nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group.

> <STAR>
3

> <SYNONYM>
4-Hydroxy-2-pyrimidinethiol; 2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one; 2-Thiouracil; 2-Thio-2,4-(1H,3H)-pyrimidinedione; 2-Mercapto-pyrimidin-4-ol; 2-mercapto-4-pyrimidinol

> <IUPAC_NAME>
2-thioxo-2,3-dihydropyrimidin-4(1H)-one

> <FORMULA>
C4H4N2OS

> <MASS>
128.15200

> <MONOISOTOPIC_MASS>
128.00443

> <CHARGE>
0

> <SMILES>
O=c1cc[nH]c(=S)[nH]1

> <INCHI>
InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

> <INCHIKEY>
ZEMGGZBWXRYJHK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
112227

> <CAS_REGISTRY_NUMBER>
141-90-2

> <REAXYS_REGISTRY_NUMBER>
112227

> <CHEMIDPLUS>
141-90-2

> <KEGG_COMPOUND_ACCESSION>
C19304

> <NIST_CHEMISTRY_WEBBOOK>
141-90-2

> <WIKIPEDIA_ACCESSION>
Thiouracil

> <PUBMED_CITATION>
11094150; 23739752; 23740976; 3654008; 4316226; 7120285; 8068712; 8978847

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