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524047-06-1 | (1E)-8-methoxy-4,4,6-trimethyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone
CAS No: 524047-06-1 Catalog No: AG018WQH MDL No:
Product Description
Catalog Number:
AG018WQH
Chemical Name:
(1E)-8-methoxy-4,4,6-trimethyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone
CAS Number:
524047-06-1
Molecular Formula:
C16H20N4O2S
Molecular Weight:
332.4206
IUPAC Name:
(2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)iminothiourea
InChI:
InChI=1S/C16H20N4O2S/c1-8-7-16(2,3)20-13-10(8)5-9(22-4)6-11(13)12(14(20)21)18-19-15(17)23/h5-6,8,21H,7H2,1-4H3,(H2,17,23)
InChI Key:
HJABYDHSRQBBOH-UHFFFAOYSA-N
SMILES:
COc1cc2C(C)CC(N3c2c(c1)/C(=N\NC(=S)N)/C3=O)(C)C
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.131g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
332.422g/mol
Monoisotopic Mass:
332.131g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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