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830346-71-9 | 1,3,5-Triazine-2(1H)-thione, 4,6-bis(2-benzothiazolylthio)-
CAS No: 830346-71-9 Catalog No: AG0052O6 MDL No:
Product Description
Catalog Number:
AG0052O6
Chemical Name:
1,3,5-Triazine-2(1H)-thione, 4,6-bis(2-benzothiazolylthio)-
CAS Number:
830346-71-9
Molecular Formula:
C17H9N5S5
Molecular Weight:
443.6119
IUPAC Name:
4,6-bis(1,3-benzothiazol-2-ylsulfanyl)-1H-1,3,5-triazine-2-thione
InChI:
InChI=1S/C17H9N5S5/c23-13-20-14(26-16-18-9-5-1-3-7-11(9)24-16)22-15(21-13)27-17-19-10-6-2-4-8-12(10)25-17/h1-8H,(H,20,21,22,23)
InChI Key:
YYLMQUYPBIIVQY-UHFFFAOYSA-N
SMILES:
S=c1nc(nc([nH]1)Sc1nc2c(s1)cccc2)Sc1nc2c(s1)cccc2
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.946g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
443.594g/mol
Monoisotopic Mass:
442.946g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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