Chemical ID: 4692135

CCOC(=O)c1cc(c(=S)[nH]c1c2ccccc2)C#N
Chemical ID:
4692135
Name [?]:
ethyl 5-cyano-2-phenyl-6-thioxo-1H-pyridine-3-carboxylate
SMILES [?]:
CCOC(=O)c1cc(c(=S)[nH]c1c2ccccc2)C#N
InChi [?]:
InChI=1/C15H12N2O2S/c1-2-19-15(18)12-8-11(9-16)14(20)17-13(12)10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,7,19,13,8,6,12,9,4,20,11,5,3,10/E:(4,5)(6,7)/rA:20nCCOCOCCCCSNCCCCCCCCN/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;s9;d6s11;s12;s13;d14;s15;d16;d13s17;s8;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H12N2O2S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.8171
Area:479.934
Solvation:-2.18126
Coulombic:-35.9786
Bond Count [?]
All:21
Single:13
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:284.334
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.65
LogP (Chemaxon):2.43

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Descriptor Annotations

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