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2D Structure
Also known as: 145783-12-6, 4-hydroxy-2-propylsulfanyl-1h-pyrimidin-6-one, 6-hydroxy-2-(propylthio)-4(3h)-pyrimidinone, S-propyl-2-thiobarbituric acid, 6-hydroxy-2-(propylthio)-4(3h)-pyrimidinone; 2-(propylthio)pyrimidine-4,6-diol, 4(1h)-pyrimidinone, 6-hydroxy-2-(propylthio)-
Molecular Formula
C7H10N2O2S
Molecular Weight
186.23  g/mol
InChI Key
JNDANYQUROGPBP-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one
2.1.2 InChI
InChI=1S/C7H10N2O2S/c1-2-3-12-7-8-5(10)4-6(11)9-7/h4H,2-3H2,1H3,(H2,8,9,10,11)
2.1.3 InChI Key
JNDANYQUROGPBP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCSC1=NC(=CC(=O)N1)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 145783-12-6

2. 4-hydroxy-2-propylsulfanyl-1h-pyrimidin-6-one

3. 6-hydroxy-2-(propylthio)-4(3h)-pyrimidinone

4. S-propyl-2-thiobarbituric Acid

5. 6-hydroxy-2-(propylthio)-4(3h)-pyrimidinone; 2-(propylthio)pyrimidine-4,6-diol

6. 4(1h)-pyrimidinone, 6-hydroxy-2-(propylthio)-

7. Schembl1253257

8. Dtxsid50395534

9. 2-propylthio-pyrimidine-4,6-diol

10. Bcp17016

11. Cs-m3512

12. Vfa78312

13. Stl304862

14. Akos006304397

15. Akos016844815

16. 2-(propylsulfanyl)pyrimidine-4,6-diol

17. Sb56147

18. 4,6-dihydroxy-2-(propylthio)pyrimidine

19. 1265919-33-2

20. Cs-15071

21. 4,6-dihydroxy-2-(propylsulfanyl)pyrimidine

22. Db-063626

23. Eu-0076533

24. Ft-0755572

25. C13029

26. Sr-01000477747

27. J-008153

28. Sr-01000477747-1

29. 6-hydroxy-2-(propylsulfanyl)-3,4-dihydropyrimidin-4-one

2.2.2 Other Synonyms

1. 4-hydroxy-2-propylsulfanyl-1h-pyrimidin-6-one

2. 6-hydroxy-2-(propylthio)-4(3h)-pyrimidinone

3. S-propyl-2-thiobarbituric Acid

4. 6-hydroxy-2-(propylthio)-4(3h)-pyrimidinone; 2-(propylthio)pyrimidine-4,6-diol

5. 4,6-dihydroxy-2-(propylsulfanyl)pyrimidine

6. 1265919-33-2

2.3 Create Date
2005-09-10
3 Chemical and Physical Properties
Molecular Weight 186.23 g/mol
Molecular Formula C7H10N2O2S
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area87
Heavy Atom Count12
Formal Charge0
Complexity248
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1