CAS 172152-53-3

1 2D Structure

CAS 172152-53-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-pyrrol-1-yl-1,3-dihydrobenzimidazole-2-thione

2.1.2 InChI

InChI=1S/C11H9N3S/c15-11-12-9-4-3-8(7-10(9)13-11)14-5-1-2-6-14/h1-7H,(H2,12,13,15)

2.1.3 InChI Key

YYXGYVYKGRUILQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CN(C=C1)C2=CC3=C(C=C2)NC(=S)N3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 172152-53-3

2. 5-(1h-pyrrol-1-yl)-2-mercaptobenzimidazole

3. 5-pyrrol-1-yl-1,3-dihydrobenzimidazole-2-thione

4. Schembl1253211

5. Dtxsid60614268

6. Amy38184

7. Bcp20558

8. Zinc45331774

9. Akos015918146

10. As-82566

11. Db-064842

12. Ft-0760810

13. Pyrrol-1-yl)-1h-benzo[d]imidazole-2-thiol

14. A23568

15. E77661

16. 6-(1h-pyrrole-1-yl)-1h-benzoimidazole-2-thiol

17. 5-(1h-pyrrol-1-yl)-1,3-dihydro-2h-benzimidazole-2-thione

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₉N₃S
Molecular Weight	215.28 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	215.05171847 g/mol
Monoisotopic Mass	215.05171847 g/mol
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	263
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

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