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522659-87-6 | (1E)-4,4,6,8-tetramethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone
CAS No: 522659-87-6 Catalog No: AG018WQF MDL No:
Product Description
Catalog Number:
AG018WQF
Chemical Name:
(1E)-4,4,6,8-tetramethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone
CAS Number:
522659-87-6
Molecular Formula:
C16H18N4OS
Molecular Weight:
314.4053
IUPAC Name:
(2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea
InChI:
InChI=1S/C16H18N4OS/c1-8-5-10-9(2)7-16(3,4)20-13(10)11(6-8)12(14(20)21)18-19-15(17)22/h5-7,21H,1-4H3,(H2,17,22)
InChI Key:
YLYYQECETGLXLP-UHFFFAOYSA-N
SMILES:
NC(=S)N/N=C\1/C(=O)N2c3c1cc(C)cc3C(=CC2(C)C)C
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.12g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
314.407g/mol
Monoisotopic Mass:
314.12g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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