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Chemical ID: 7027009
Chemical ID:
7027009
Name [?]:
N-phenyl-4-(p-tolyl)-3-tert-butyl-thiazol-2-imine
SMILES [?]:
Cc1ccc(cc1)c2csc(=Nc3ccccc3)n2C(C)(C)C
InChi [?]:
InChI=1/C20H22N2S/c1-15-10-12-16(13-11-15)18-14-23-19(22(18)20(2,3)4)21-17-8-6-5-7-9-17/h5-14H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,22,23,16,15,17,14,18,3,7,4,6,9,2,5,13,8,11,20,12,19,10/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:23nCCCCCCCCCSCNCCCCCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s8s11;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2S |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7906 |
Area: | 487.424 |
Solvation: | -1.395 |
Coulombic: | -16.435 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.468 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.49 |
LogP (Chemaxon): | 6.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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