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Chemical ID: 6506883
Chemical ID:
6506883
Name [?]:
4-phenyl-6-(p-tolyl)-2-thioxo-3H-pyridine-3-carbonitrile
SMILES [?]:
Cc1ccc(cc1)C2=NC(=S)C(C(=C2)c3ccccc3)C#N
InChi [?]:
InChI=1/C19H14N2S/c1-13-7-9-15(10-8-13)18-11-16(14-5-3-2-4-6-14)17(12-20)19(22)21-18/h2-11,17H,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,16,20,3,7,4,6,14,21,2,15,5,13,12,8,10,22,9,11/E:(3,4)(5,6)(7,8)(9,10)/rA:22cCCCCCCCCNCSCCCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s10;s12;s8d13;s13;s15;d16;s17;d18;d15s19;s12;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14N2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.884 |
Area: | 511.316 |
Solvation: | -1.89892 |
Coulombic: | -11.8374 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 302.394 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.38 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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