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Chemical ID: 6317459
Chemical ID:
6317459
Name [?]:
3-(2-chloro-5-methyl-phenyl)-1-(3-imidazol-1-ylpropyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(CCCn2ccnc2)Cc3cccnc3)Cl
InChi [?]:
InChI=1/C20H22ClN5S/c1-16-5-6-18(21)19(12-16)24-20(27)26(14-17-4-2-7-22-13-17)10-3-9-25-11-8-23-15-25/h2,4-8,11-13,15H,3,9-10,14H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,23,13,22,3,4,24,17,14,12,16,7,26,20,19,2,21,5,6,9,27,25,18,8,15,11,10/rA:27nCCCCCCCNCSNCCCNCCNCCCCCCNCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;s15d18;s11;s20;s21;d22;s23;d24;d21s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClN5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3983 |
Area: | 629.777 |
Solvation: | -3.34617 |
Coulombic: | -35.2178 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.941 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.18 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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