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522659-86-5 | (1E)-4,4,6,8,9-pentamethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone
CAS No: 522659-86-5 Catalog No: AG018WQG MDL No:
Product Description
Catalog Number:
AG018WQG
Chemical Name:
(1E)-4,4,6,8,9-pentamethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone
CAS Number:
522659-86-5
Molecular Formula:
C17H20N4OS
Molecular Weight:
328.4319
IUPAC Name:
(2-hydroxy-5,6,9,11,11-pentamethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-3-yl)iminothiourea
InChI:
InChI=1S/C17H20N4OS/c1-8-6-11-9(2)7-17(4,5)21-14(11)12(10(8)3)13(15(21)22)19-20-16(18)23/h6-7,22H,1-5H3,(H2,18,23)
InChI Key:
AETIKCCMQKILKG-UHFFFAOYSA-N
SMILES:
NC(=S)N/N=C\1/C(=O)N2c3c1c(C)c(C)cc3C(=CC2(C)C)C
Properties
Complexity:
573
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:
1
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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