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129340-06-3 | 4-Isoquinolinecarbonitrile, 2,3,5,6,7,8-hexahydro-1-(2-thienyl)-3-thioxo-
CAS No: 129340-06-3 Catalog No: AG000Z32 MDL No:
Product Description
Catalog Number:
AG000Z32
Chemical Name:
4-Isoquinolinecarbonitrile, 2,3,5,6,7,8-hexahydro-1-(2-thienyl)-3-thioxo-
CAS Number:
129340-06-3
Molecular Formula:
C14H12N2S2
Molecular Weight:
272.3885
IUPAC Name:
3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
InChI:
InChI=1S/C14H12N2S2/c15-8-11-9-4-1-2-5-10(9)13(16-14(11)17)12-6-3-7-18-12/h3,6-7H,1-2,4-5H2,(H,16,17)
InChI Key:
XBFJWHLLHGQRFS-UHFFFAOYSA-N
SMILES:
N#Cc1c(=S)[nH]c(c2c1CCCC2)c1cccs1
Properties
Complexity:
507
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.044g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
272.384g/mol
Monoisotopic Mass:
272.044g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
96.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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