5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dithione(CAS No. 5453-50-9)

Details:

【Name】
5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dithione
【Iupac name】
5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dithione
【CAS Registry number】
5453-50-9
【Synonyms】
NSC18621
5453-50-9
1H-Imidazo(4,5-d)pyridazine-4,7-dithiol
1H-Imidazo[4,5-d]pyridazine-4,7-dithiol
AC1MHFI5
NSC 18621
NSC-18621
5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dithione
【Molecular Formula】
C5H4N4S2 (Products with the same molecular formula)
【Molecular Weight】
184.2421
【Inchi】
InChI=1/C5H4N4S2/c10-4-2-3(7-1-6-2)5(11)9-8-4/h1H,(H,6,7)(H,8,10)(H,9,11)
【Canonical SMILES】
C1=NC2=C(N1)C(=S)NNC2=S
【MOL File】
5453-50-9.mol
Chemical and Physical Properties
【Density】
1.8g/cm3
【Boiling Point】
496.2°C at 760 mmHg
【Refractive Index】
1.89
【Flash Point】
253.9°C
【Computed Properties】
Molecular Weight:184.24206 [g/mol]
Molecular Formula:C5H4N4S2
XLogP3-AA:0.5
H-Bond Donor:3
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:13
Exact Mass:183.987738
MonoIsotopic Mass:183.987738
Topological Polar Surface Area:117
Heavy Atom Count:11
Formal Charge:0
Complexity:217
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
Feature 3D Acceptor Count:2
Feature 3D Donor Count:3
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1