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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

Benzylthiouracil

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 Formula	C₁₁H₁₀N₂OS
Molecular Weight	218.28 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	218.05138412 g/mol
Monoisotopic Mass	218.05138412 g/mol
Topological Polar Surface Area	73.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	306
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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

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