
 5-bromo-1H-indole-2,3-dione 3-[N-(4-hydroxyphenyl)thiosemicarbazone]

 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.9328    3.9246   -1.1040 C   0  0  0  0  0
   -3.0780    4.7666   -1.8231 C   0  0  0  0  0
   -2.1150    5.5124   -1.1562 C   0  0  0  0  0
   -1.9977    5.4407    0.2256 C   0  0  0  0  0
   -2.8620    4.6087    0.9443 C   0  0  0  0  0
   -3.8244    3.8303    0.2852 C   0  0  0  0  0
   -4.6618    3.0348    1.0896 N   0  0  0  0  0
   -5.4699    1.9649    0.7584 C   0  0  0  0  0
   -6.4495    1.3919    2.0138 S   0  0  0  0  0
   -5.2881    1.3812   -0.4768 N   0  0  0  0  0
   -6.3614    1.0827   -1.0435 N   0  0  0  0  0
   -6.1887    0.4638   -2.2932 C   0  0  0  0  0
   -5.0139    0.0970   -2.9153 C   0  0  0  0  0
   -5.3475   -0.4652   -4.1169 N   0  0  0  0  0
   -6.7149   -0.4719   -4.2848 C   0  0  0  0  0
   -7.2739    0.1052   -3.1402 C   0  0  0  0  0
   -8.6774    0.2131   -3.0533 C   0  0  0  0  0
   -9.4588   -0.2553   -4.1144 C   0  0  0  0  0
   -8.8773   -0.8218   -5.2468 C   0  0  0  0  0
   -7.4883   -0.9419   -5.3527 C   0  0  0  0  0
  -11.3435   -0.1148   -4.0092 Br  0  0  0  0  0
   -3.7358    0.1921   -2.5684 O   0  0  0  0  0
   -1.3048    6.3162   -1.9001 O   0  0  0  0  0
   -4.7006    3.3999   -1.6620 H   0  0  0  0  0
   -3.1757    4.8481   -2.9025 H   0  0  0  0  0
   -1.2496    6.0192    0.7584 H   0  0  0  0  0
   -2.7564    4.5621    2.0257 H   0  0  0  0  0
   -4.6677    3.2382    2.0826 H   0  0  0  0  0
   -4.6747   -0.8234   -4.7783 H   0  0  0  0  0
   -9.1351    0.6527   -2.1720 H   0  0  0  0  0
   -9.5010   -1.1791   -6.0633 H   0  0  0  0  0
   -7.0339   -1.3851   -6.2335 H   0  0  0  0  0
   -3.7277    0.6107   -1.6848 H   0  0  0  0  0
   -0.6868    6.7744   -1.3075 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
 22 33  1  0  0  0
 23 34  1  0  0  0
M  END

>  <Chemical Name>
5-bromo-1H-indole-2,3-dione 3-[N-(4-hydroxyphenyl)thiosemicarbazone]

>  <PubChem CID>
1360178

>  <Formula>
C15H11BrN4O2S

>  <Molecular Weight>
391.243000

>  <IUPAC Name>
1-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-(4-hydroxyphenyl)thiourea

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)Br)O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)Br)O)O

>  <InChI Std. ID>
InChI=1S/C15H11BrN4O2S/c16-8-1-6-12-11(7-8)13(14(22)18-12)19-20-15(23)17-9-2-4-10(21)5-3-9/h1-7,18,21-22H,(H,17,23)

>  <InChI Key>
ACKCEYIVRXUHDK-UHFFFAOYSA-N

