1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

copper;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+;

2.1.3 InChI Key

SBHDKYTVDCRMOE-JPAPVDFESA-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.[Cu+2]

2.2 Create Date

2006-10-24

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄CuN₆S₂
Molecular Weight	321.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	321.001734 g/mol
Monoisotopic Mass	321.001734 g/mol
Topological Polar Surface Area	75.5 A^2
Heavy Atom Count	17
Formal Charge	0
Complexity	316
Isotope Atom Count	0
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

CID 9584749