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Chemical ID: 6291917
Chemical ID:
6291917
Name [?]:
3-(2-methoxy-4-methyl-phenyl)-1-(3-pyridylmethyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccncc2)Cc3cccnc3
InChi [?]:
InChI=1/C21H22N4OS/c1-16-5-6-19(20(12-16)26-2)24-21(27)25(14-17-7-10-22-11-8-17)15-18-4-3-9-23-13-18/h3-13H,14-15H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,9,24,23,3,4,16,20,25,17,19,7,27,14,21,2,15,22,5,6,11,18,26,10,13,8,12/E:(7,8)(10,11)/rA:27nCCCCCCCOCNCSNCCCCNCCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3216 |
Area: | 588.71 |
Solvation: | -4.39611 |
Coulombic: | -36.5434 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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