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Chemical ID: 6290461
Chemical ID:
6290461
Name [?]:
1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methyl-phenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(Cc2ccc(cc2)F)Cc3cccnc3)OC
InChi [?]:
InChI=1/C22H22FN3OS/c1-16-5-10-21(27-2)20(12-16)25-22(28)26(15-18-4-3-11-24-13-18)14-17-6-8-19(23)9-7-17/h3-13H,14-15H2,1-2H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,28,23,22,3,14,18,15,17,4,24,7,26,12,20,2,13,21,16,6,5,9,19,25,8,11,27,10/E:(6,7)(8,9)/rA:28nCCCCCCCNCSNCCCCCCCFCCCCCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;s21;d22;s23;d24;d21s25;s5;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FN3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4945 |
Area: | 600.743 |
Solvation: | -4.52404 |
Coulombic: | -36.9902 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.494 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.93 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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