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127118-60-9 | 4H-Thiopyran-3,5-dicarbonitrile, 2,6-diamino-4-(2-chlorophenyl)-
CAS No: 127118-60-9 Catalog No: AG000WOP MDL No:
Product Description
Catalog Number:
AG000WOP
Chemical Name:
4H-Thiopyran-3,5-dicarbonitrile, 2,6-diamino-4-(2-chlorophenyl)-
CAS Number:
127118-60-9
Molecular Formula:
C13H9ClN4S
Molecular Weight:
288.7554
IUPAC Name:
2,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile
InChI:
InChI=1S/C13H9ClN4S/c14-10-4-2-1-3-7(10)11-8(5-15)12(17)19-13(18)9(11)6-16/h1-4,11H,17-18H2
InChI Key:
GVCFZNJDHXYSRV-UHFFFAOYSA-N
SMILES:
N#CC1=C(N)SC(=C(C1c1ccccc1Cl)C#N)N
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.024g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
288.753g/mol
Monoisotopic Mass:
288.024g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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