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Chemical ID: 4822339
Chemical ID:
4822339
Name [?]:
2-allylsulfanyl-6-amino-4-(p-tolyl)pyridine-3,5-dicarbonitrile
SMILES [?]:
Cc1ccc(cc1)c2c(c(nc(c2C#N)SCC=C)N)C#N
InChi [?]:
InChI=1/C17H14N4S/c1-3-8-22-17-14(10-19)15(13(9-18)16(20)21-17)12-6-4-11(2)5-7-12/h3-7H,1,8H2,2H3,(H2,20,21)
InChi Info:
AuxInfo=1/1/N:19,1,18,3,7,4,6,17,21,14,2,5,9,13,8,10,12,22,15,20,11,16/E:(4,5)(6,7)/rA:22nCCCCCCCCCCNCCCNSCCCNCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;d8s12;s13;t14;s12;s16;s17;d18;s10;s9;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8917 |
Area: | 519.949 |
Solvation: | -2.10701 |
Coulombic: | -31.5246 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.386 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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