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Chemical ID: 6194276
Chemical ID:
6194276
Name [?]:
3-allyl-N,4-bis(p-tolyl)thiazol-2-imine
SMILES [?]:
Cc1ccc(cc1)c2csc(=Nc3ccc(cc3)C)n2CC=C
InChi [?]:
InChI=1/C20H20N2S/c1-4-13-22-19(17-9-5-15(2)6-10-17)14-23-20(22)21-18-11-7-16(3)8-12-18/h4-12,14H,1,13H2,2-3H3
InChi Info:
AuxInfo=1/0/N:23,1,19,22,3,7,15,17,4,6,14,18,21,9,2,16,5,13,8,11,12,20,10/E:(5,6)(7,8)(9,10)(11,12)/rA:23nCCCCCCCCCSCNCCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s8s11;s20;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6589 |
Area: | 527.716 |
Solvation: | -1.53401 |
Coulombic: | -17.6077 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.452 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.24 |
LogP (Chemaxon): | 6.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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