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Chemical ID: 4827325
Chemical ID:
4827325
Name [?]:
2-amino-6-ethylsulfanyl-4-(p-tolyl)pyridine-3,5-dicarbonitrile
SMILES [?]:
CCSc1c(c(c(c(n1)N)C#N)c2ccc(cc2)C)C#N
InChi [?]:
InChI=1/C16H14N4S/c1-3-21-16-13(9-18)14(12(8-17)15(19)20-16)11-6-4-10(2)5-7-11/h4-7H,3H2,1-2H3,(H2,19,20)
InChi Info:
AuxInfo=1/1/N:1,19,2,15,17,14,18,11,20,16,13,7,5,6,8,4,12,21,10,9,3/E:(4,5)(6,7)/rA:21nCCSCCCCCNNCNCCCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;t11;s6;s13;d14;s15;d16;d13s17;s16;s5;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.432 |
Area: | 499.571 |
Solvation: | -2.05731 |
Coulombic: | -30.0476 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 294.375 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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