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Also known as: 66608-52-4, 4-(propylthio)benzene-1,2-diamine, 4-propylsulfanylbenzene-1,2-diamine, 1,2-benzenediamine,4-(propylthio)-, 4-propylsulfanyl-benzene-1,2-diamine, 4-(propylthio)-1,2-phenylenediamine
Molecular Formula
C9H14N2S
Molecular Weight
182.29  g/mol
InChI Key
YXXYBJDTATZCOJ-UHFFFAOYSA-N

CAS 66608-52-4
1 2D Structure

CAS 66608-52-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-propylsulfanylbenzene-1,2-diamine
2.1.2 InChI
InChI=1S/C9H14N2S/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3
2.1.3 InChI Key
YXXYBJDTATZCOJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCSC1=CC(=C(C=C1)N)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 66608-52-4

2. 4-(propylthio)benzene-1,2-diamine

3. 4-propylsulfanylbenzene-1,2-diamine

4. 1,2-benzenediamine,4-(propylthio)-

5. 4-propylsulfanyl-benzene-1,2-diamine

6. 4-(propylthio)-1,2-phenylenediamine

7. 1,2-benzenediamine, 4-(propylthio)-

8. Febuxosta

9. 4-(propylthio)-1,2-benzenediamine

10. 4-(propylsulfanyl)benzene-1,2-diamine

11. Albendazole Impurity 1

12. 4-propylthio-o-phenylenediamine

13. Schembl8512890

14. Dtxsid70388504

15. Zinc2576816

16. Akos006241624

17. Sb38207

18. Cs-0454739

19. Ft-0692349

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 182.29 g/mol
Molecular Formula C9H14N2S
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass182.08776963 g/mol
Monoisotopic Mass182.08776963 g/mol
Topological Polar Surface Area77.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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