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Chemical ID: 5938761
Chemical ID:
5938761
Name [?]:
3-[3-(2-anilinothiazol-4-yl)phenyl]-1-tert-butyl-urea
SMILES [?]:
CC(C)(C)NC(=O)Nc1cccc(c1)c2csc(n2)Nc3ccccc3
InChi [?]:
InChI=1/C20H22N4OS/c1-20(2,3)24-18(25)21-16-11-7-8-14(12-16)17-13-26-19(23-17)22-15-9-5-4-6-10-15/h4-13H,1-3H3,(H,22,23)(H2,21,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,4,24,23,25,11,12,22,26,10,14,16,13,21,9,15,6,18,2,8,20,19,5,7,17/E:(1,2,3)(5,6)(9,10)/rA:26nCCCCNCONCCCCCCCCSCNNCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;d15;s16;s17;s15d18;s18;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0698 |
Area: | 588.459 |
Solvation: | -2.64166 |
Coulombic: | -53.7314 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.481 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 4.26 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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