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    Benzylthiouracil

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 6336-50-1, 6-benzyl-2-thiouracil, Basdene, 6-benzyl-2-thioxo-2,3-dihydropyrimidin-4(1h)-one, Bentiuracil, 6-benzyl-2-mercaptopyrimidin-4(3h)-one
    Molecular Formula
    C11H10N2OS
    Molecular Weight
    218.28  g/mol
    InChI Key
    PNXBXCRWXNESOV-UHFFFAOYSA-N
    FDA UNII
    PZ35LUM333
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
    2.1.2 InChI
    InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
    2.1.3 InChI Key
    PNXBXCRWXNESOV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CC2=CC(=O)NC(=S)N2
    2.2 Other Identifiers
    2.2.1 UNII
    PZ35LUM333
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 6-benzyl-2-thiouracil

    2. Basdne

    3. Hexaspray

    2.3.2 Depositor-Supplied Synonyms

    1. 6336-50-1

    2. 6-benzyl-2-thiouracil

    3. Basdene

    4. 6-benzyl-2-thioxo-2,3-dihydropyrimidin-4(1h)-one

    5. Bentiuracil

    6. 6-benzyl-2-mercaptopyrimidin-4(3h)-one

    7. 6-benzyl-2-sulfanylidene-1h-pyrimidin-4-one

    8. 6-benzyl-2-sulfanyl-4-pyrimidinol

    9. Nsc-6508

    10. Nsc-39511

    11. Pz35lum333

    12. Nsc6508

    13. Nsc39511

    14. 4(1h)-pyrimidinone, 2,3-dihydro-6-(phenylmethyl)-2-thioxo-

    15. Unii-pz35lum333

    16. Nsc 6508

    17. Einecs 228-717-6

    18. Nsc 39511

    19. D-galactosaminepentaacetate

    20. 4-benzyl-6-hydroxy-2-mercaptopyrimidine

    21. Uracil, 6-benzyl-2-thio-

    22. Oprea1_298832

    23. Mls000705117

    24. Schembl815137

    25. Benzylthiouracil [mart.]

    26. Chembl1491306

    27. Benzylthiouracil [who-dd]

    28. Dtxsid30873587

    29. Chebi:134902

    30. Hms2530a12

    31. 6-benzyl-2-mercaptopyrimidin-4-ol

    32. Albb-014144

    33. Zinc8580452

    34. Mfcd00076061

    35. Stk014999

    36. 6-benzyl-2-sulfanyl-4-pyrimidinol #

    37. Akos001622998

    38. Akos005174348

    39. Akos024332137

    40. Db13804

    41. Hy-w069177

    42. Sb57980

    43. 6-benzyl-2-thioxo-1h-pyrimidin-4-one

    44. Pyrimidin-4-ol, 6-benzyl-2-mercapto-

    45. Ncgc00247183-01

    46. Smr000230652

    47. Db-007121

    48. Cs-0078725

    49. Ft-0651141

    50. 4-hydroxy-6-phenylmethyl-2-mercaptopyrimidine

    51. D73962

    52. 6-benzyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

    53. 5r-0229

    54. Sr-01000525580

    55. 4(3h)-pyrimidinone, 2-mercapto-6-(phenylmethyl)-

    56. 6-benzyl-2-thioxo-2,3-dihydro-4(1h)-pyrimidinone

    57. Q4890823

    58. Sr-01000525580-1

    59. F0907-7020

    60. 6-benzyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 218.28 g/mol
    Molecular Formula C11H10N2OS
    XLogP31.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass218.05138412 g/mol
    Monoisotopic Mass218.05138412 g/mol
    Topological Polar Surface Area73.2 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity306
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 ATC Code

    H - Systemic hormonal preparations, excl. sex hormones and insulins

    H03 - Thyroid therapy

    H03B - Antithyroid preparations

    H03BA - Thiouracils

    H03BA03 - Benzylthiouracil