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Chemical ID: 5652598
Chemical ID:
5652598
Name [?]:
3-(4-ethoxyphenyl)-1-(5-ethyl-3H-1,3,4-thiadiazol-2-ylidene)-urea
SMILES [?]:
CCc1n[nH]c(=NC(=O)Nc2ccc(cc2)OCC)s1
InChi [?]:
InChI=1/C13H16N4O2S/c1-3-11-16-17-13(20-11)15-12(18)14-9-5-7-10(8-6-9)19-4-2/h5-8H,3-4H2,1-2H3,(H2,14,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,19,2,18,12,16,13,15,11,14,3,8,6,10,7,4,5,9,17,20/E:(5,6)(7,8)/rA:20nCCCNNCNCONCCCCCCOCCS/rB:s1;s2;d3;s4;s5;w6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s3s6;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N4O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89596 |
Area: | 502.718 |
Solvation: | -2.67198 |
Coulombic: | -48.0494 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.1 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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