Chemical ID: 4174390

C=CCSc1c(c(c(c(n1)N)C#N)c2ccccc2)C#N
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

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Descriptor Annotations

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