Chemical ID: 4714684

Cc1ccc(cc1)CSc2nc3c(c(n2)Oc4ccc(cc4F)F)CCCC3
Chemical ID:
4714684
Name [?]:
4-(2,4-difluorophenoxy)-2-(p-tolylmethylsulfanyl)-5,6,7,8-tetrahydroquinazoline
SMILES [?]:
Cc1ccc(cc1)CSc2nc3c(c(n2)Oc4ccc(cc4F)F)CCCC3
InChi [?]:
InChI=1/C22H20F2N2OS/c1-14-6-8-15(9-7-14)13-28-22-25-19-5-3-2-4-17(19)21(26-22)27-20-11-10-16(23)12-18(20)24/h6-12H,2-5,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,27,25,28,3,7,4,6,19,18,21,8,2,5,20,13,22,12,17,14,10,24,23,11,15,16,9/E:(6,7)(8,9)/rA:28nCCCCCCCCSCNCCCNOCCCCCCFFCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;d18;s19;d20;d17s21;s22;s20;s13;s25;s26;s12s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20F2N2OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.6181
Area:567.752
Solvation:-3.57574
Coulombic:-29.6665
Bond Count [?]
All:31
Single:22
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:398.47
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.89
LogP (Chemaxon):6.95

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue