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Chemical ID: 6829411
Chemical ID:
6829411
Name [?]:
3-(5-chloro-2-methoxy-phenyl)-1-(p-tolylmethyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)CN(Cc2ccc[nH+]c2)C(=S)Nc3cc(ccc3OC)Cl
InChi [?]:
InChI=1/C22H22ClN3OS/c1-16-5-7-17(8-6-16)14-26(15-18-4-3-11-24-13-18)22(28)25-20-12-19(23)9-10-21(20)27-2/h3-13H,14-15H2,1-2H3,(H,25,28)/p+1
InChi Info:
AuxInfo=1/1/N:1,27,13,12,3,7,4,6,23,24,14,21,16,8,10,2,5,11,22,20,25,17,28,15,19,9,26,18/E:(5,6)(7,8)/rA:28nCCCCCCCCNCCCCCN+CCSNCCCCCCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN3OS+ |
All Atoms: | 51 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.4242 |
Area: | 627.939 |
Solvation: | -35.1227 |
Coulombic: | -20.7505 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.956 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.4 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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