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Chemical ID: 4749631
Chemical ID:
4749631
Name [?]:
1-(3-ethoxy-2-thienyl)-3-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
CCOc1ccsc1NC(=O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C14H13F3N2O2S/c1-2-21-11-6-7-22-12(11)19-13(20)18-10-5-3-4-9(8-10)14(15,16)17/h3-8H,2H2,1H3,(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,15,16,14,5,6,18,17,13,4,8,10,19,20,21,22,12,9,11,3,7/E:(15,16,17)/rA:22nCCOCCCSCNCONCCCCCCCFFF/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13F3N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.66128 |
Area: | 495.55 |
Solvation: | -3.72746 |
Coulombic: | -60.879 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 330.327 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.5 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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