1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

copper-64(2+);N'-methyl-N-[(E)-[(3E)-3-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate

2.1.2 InChI

InChI=1S/C8H16N6S2.Cu/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4;/h1-4H3,(H2,9,13,15)(H2,10,14,16);/q;+2/p-2/b11-5+,12-6+;/i;1+0

2.1.3 InChI Key

SBHDKYTVDCRMOE-NLRRAJSESA-L

2.1.4 Canonical SMILES

CC(=NNC(=NC)[S-])C(=NNC(=NC)[S-])C.[Cu+2]

2.1.5 Isomeric SMILES

C/C(=N\NC(=NC)[S-])/C(=N/NC(=NC)[S-])/C.[64Cu+2]

2.2 Other Identifiers

2.2.1 UNII

SW5KMQ68KN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sw5kmq68kn

2. 213531-97-6

3. Copper Cu 64-atsm

4. 64cu-atsm

5. Unii-sw5kmq68kn

6. Atsm Copper Cu-64

7. Atsm Copper (ii) Cu-64

8. 64cu Diacetylbis(n4-methylthiosemicarbazone)

9. Copper-64cu, ((2,2'-(1,2-dimethyl-1,2-ethanediylidene)bis(n-methylhydrazinecarbothioamidato-.kappa.n2,.kappa.s))(2-))-, (sp-4-2)-

2.4 Create Date

2015-04-18

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄CuN₆S₂
Molecular Weight	322.3 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	322.001901 g/mol
Monoisotopic Mass	322.001901 g/mol
Topological Polar Surface Area	75.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	310
Isotope Atom Count	1
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Atsm Cu-64