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13242-19-8 | 2-Propanethione, 1,3-bis(3-ethyl-2(3H)-benzothiazolylidene)-
CAS No: 13242-19-8 Catalog No: AG0010P0 MDL No:
Product Description
Catalog Number:
AG0010P0
Chemical Name:
2-Propanethione, 1,3-bis(3-ethyl-2(3H)-benzothiazolylidene)-
CAS Number:
13242-19-8
Molecular Formula:
C21H20N2S3
Molecular Weight:
396.5919
IUPAC Name:
1,3-bis(3-ethyl-1,3-benzothiazol-2-ylidene)propane-2-thione
InChI:
InChI=1S/C21H20N2S3/c1-3-22-16-9-5-7-11-18(16)25-20(22)13-15(24)14-21-23(4-2)17-10-6-8-12-19(17)26-21/h5-14H,3-4H2,1-2H3
InChI Key:
UMJLVMPELKWYRR-UHFFFAOYSA-N
SMILES:
CCn1c(=CC(=S)C=c2sc3c(n2CC)cccc3)sc2c1cccc2
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.079g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
396.585g/mol
Monoisotopic Mass:
396.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
5.8
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