Chemical ID: 6290628

COc1ccc(c(c1)OC)NC(=S)N(Cc2cccnc2)Cc3ccccc3F
Chemical ID:
6290628
Name [?]:
3-(2,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1ccc(c(c1)OC)NC(=S)N(Cc2cccnc2)Cc3ccccc3F
InChi [?]:
InChI=1/C22H22FN3O2S/c1-27-18-9-10-20(21(12-18)28-2)25-22(29)26(14-16-6-5-11-24-13-16)15-17-7-3-4-8-19(17)23/h3-13H,14-15H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,10,25,26,18,17,24,27,4,5,19,8,21,15,22,16,23,3,28,6,7,12,29,20,11,14,2,9,13/rA:29nCOCCCCCCOCNCSNCCCCCNCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22FN3O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.9966
Area:609.885
Solvation:-5.25054
Coulombic:-44.011
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:411.493
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.41
LogP (Chemaxon):4.2

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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