Free Chemical Databases
-
[Synonyms]
76995-60-3
[Structure]
[ Properties Computed from Structure]
Molecular Weight 287.33692 [g/mol] Molecular Formula C14H13N3O2S XLogP 1.5 H-Bond Donor 0 H-Bond Acceptor 3 Rotatable Bond Count 2 Exact Mass 287.072847 MonoIsotopic Mass 287.072847 Topological Polar Surface Area 64.4 Heavy Atom Count 20 Formal Charge 0 Complexity 464 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-(4-thiocyanatophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,
3-dione
Canonical SMILES: C1CCN2C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)SC#N
InChI: InChI=1/C14H13N3O2S/c15-9-20-11-6-4-10(5-7-11)17-13(18)12-3-1-2-8-16(12)
14(17)19/h4-7,12H,1-3,8H2
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