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Chemical ID: 4567215
Chemical ID:
4567215
Name [?]:
3-(3-chloro-4-methyl-phenyl)-5-(1H-indol-3-ylmethyl)-2-thioxo-imidazolidin-4-one
SMILES [?]:
Cc1ccc(cc1Cl)N2C(=O)C(NC2=S)Cc3c[nH]c4c3cccc4
InChi [?]:
InChI=1/C19H16ClN3OS/c1-11-6-7-13(9-15(11)20)23-18(24)17(22-19(23)25)8-12-10-21-16-5-3-2-4-14(12)16/h2-7,9-10,17,21H,8H2,1H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,23,24,22,25,3,4,16,6,18,2,17,5,21,7,20,12,10,14,8,19,13,9,11,15/rA:25cCCCCCCCClNCOCNCSCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s9s13;d14;s12;s16;d17;s18;s19;s17s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClN3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9565 |
Area: | 568.779 |
Solvation: | -2.26302 |
Coulombic: | -41.9439 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 369.869 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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