Free Chemical Databases
-
[Synonyms]
NSC696802
AIDS152463
AIDS-152463
2-Methyl-3-oxo-1-thioxo-1,2,3,5,6,7,8,9,10,11-decahydropyrimido[1,6-a]azonine-4-carbonitrile
[Structure]
[ Properties Computed from Structure]
Molecular Weight 263.35858 [g/mol] Molecular Formula C13H17N3OS XLogP 1.4 H-Bond Donor 0 H-Bond Acceptor 2 Rotatable Bond Count 0 Exact Mass 263.109233 MonoIsotopic Mass 263.109233 Topological Polar Surface Area 47.3 Heavy Atom Count 18 Formal Charge 0 Complexity 460 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
[ Descriptors Computed from Structure]
IUPAC Name: 12-methyl-11-oxo-13-sulfanylidene-1,
12-diazabicyclo[7.4.0]tridec-9-ene-10-carbonitrile
Canonical SMILES: CN1C(=O)C(=C2CCCCCCCN2C1=S)C#N
InChI: InChI=1/C13H17N3OS/c1-15-12(17)10(9-14)11-7-5-3-2-4-6-8-16(11)13(15)18/
h2-8H2,1H3
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