ChemDB: Chemical Search
Download
Chemical ID: 4174390
Chemical ID:
4174390
Name [?]:
2-allylsulfanyl-6-amino-4-phenyl-pyridine-3,5-dicarbonitrile
SMILES [?]:
C=CCSc1c(c(c(c(n1)N)C#N)c2ccccc2)C#N
InChi [?]:
InChI=1/C16H12N4S/c1-2-8-21-16-13(10-18)14(11-6-4-3-5-7-11)12(9-17)15(19)20-16/h2-7H,1,8H2,(H2,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,3,12,20,14,8,6,7,9,5,13,21,11,10,4/E:(4,5)(6,7)/rA:21nCCCSCCCCCNNCNCCCCCCCN/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;t12;s7;s14;d15;s16;d17;d14s18;s6;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2885 |
Area: | 495.78 |
Solvation: | -2.10595 |
Coulombic: | -31.7795 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 292.359 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|