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Overview

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1-Cyclopropyl-4-Isothiocyanatonaphthalene
PharmaCompass
1-Cyclopropyl-4-Isothiocyanatonaphthalene
Also known as: 878671-95-5, 1-cyclopropyl-4-isothiocyanato naphthalene, Naphthalene, 1-cyclopropyl-4-isothiocyanato-, 1-cyclopropyl-4-isothiocyanato-naphthalene, Naphthalene,1-cyclopropyl-4-isothiocyanato-, Lesinurad impurity 17
Molecular Formula
C14H11NS
Molecular Weight
225.309  g/mol
InChI Key
CCPTWMNSFHCZPB-UHFFFAOYSA-N

1 2D Structure

1-Cyclopropyl-4-Isothiocyanatonaphthalene

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-cyclopropyl-4-isothiocyanatonaphthalene
2.1.2 InChI
InChI=1S/C14H11NS/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6H2
2.1.3 InChI Key
CCPTWMNSFHCZPB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC1C2=CC=C(C3=CC=CC=C23)N=C=S
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 878671-95-5

2. 1-cyclopropyl-4-isothiocyanato Naphthalene

3. Naphthalene, 1-cyclopropyl-4-isothiocyanato-

4. 1-cyclopropyl-4-isothiocyanato-naphthalene

5. Naphthalene,1-cyclopropyl-4-isothiocyanato-

6. Lesinurad Impurity 17

7. Schembl248662

8. Ccptwmnsfhczpb-uhfffaoysa-n

9. Cs-d0226

10. Mfcd11113208

11. Zinc40435313

12. Akos028108229

13. Or055054

14. Or356605

15. Db-077122

16. Ft-0733209

2.3 Create Date
2012-02-06
3 Chemical and Physical Properties
Molecular Weight 225.309 g/mol
Molecular Formula C14H11NS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass225.061 g/mol
Monoisotopic Mass225.061 g/mol
Topological Polar Surface Area44.4 A^2
Heavy Atom Count16
Formal Charge0
Complexity304
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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