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879617-01-3 | (1E)-8-ethyl-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone
CAS No: 879617-01-3 Catalog No: AG018WQE MDL No:
Product Description
Catalog Number:
AG018WQE
Chemical Name:
(1E)-8-ethyl-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone
CAS Number:
879617-01-3
Molecular Formula:
C17H20N4OS
Molecular Weight:
328.4319
IUPAC Name:
(6-ethyl-2-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea
InChI:
InChI=1S/C17H20N4OS/c1-5-10-6-11-9(2)8-17(3,4)21-14(11)12(7-10)13(15(21)22)19-20-16(18)23/h6-8,22H,5H2,1-4H3,(H2,18,23)
InChI Key:
RUYFRRYLZPRJSE-UHFFFAOYSA-N
SMILES:
CCc1cc2/C(=N\NC(=S)N)/C(=O)N3c2c(c1)C(=CC3(C)C)C
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.136g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
328.434g/mol
Monoisotopic Mass:
328.136g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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