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129340-04-1 | 4-Isoquinolinecarbonitrile, 2,3,5,6,7,8-hexahydro-1-(4-methylphenyl)-3-thioxo-
CAS No: 129340-04-1 Catalog No: AG000Z33 MDL No:MFCD02984094
Product Description
Catalog Number:
AG000Z33
Chemical Name:
4-Isoquinolinecarbonitrile, 2,3,5,6,7,8-hexahydro-1-(4-methylphenyl)-3-thioxo-
CAS Number:
129340-04-1
Molecular Formula:
C17H16N2S
Molecular Weight:
280.3873
MDL Number:
MFCD02984094
IUPAC Name:
1-(4-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
InChI:
InChI=1S/C17H16N2S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20)
InChI Key:
WSBLVDBNRGBMFY-UHFFFAOYSA-N
SMILES:
N#Cc1c(=S)[nH]c(c2c1CCCC2)c1ccc(cc1)C
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.103g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.389g/mol
Monoisotopic Mass:
280.103g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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