Chemical ID: 6317459

Cc1ccc(c(c1)NC(=S)N(CCCn2ccnc2)Cc3cccnc3)Cl
Chemical ID:
6317459
Name [?]:
3-(2-chloro-5-methyl-phenyl)-1-(3-imidazol-1-ylpropyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(CCCn2ccnc2)Cc3cccnc3)Cl
InChi [?]:
InChI=1/C20H22ClN5S/c1-16-5-6-18(21)19(12-16)24-20(27)26(14-17-4-2-7-22-13-17)10-3-9-25-11-8-23-15-25/h2,4-8,11-13,15H,3,9-10,14H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,23,13,22,3,4,24,17,14,12,16,7,26,20,19,2,21,5,6,9,27,25,18,8,15,11,10/rA:27nCCCCCCCNCSNCCCNCCNCCCCCCNCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;s15d18;s11;s20;s21;d22;s23;d24;d21s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22ClN5S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.3983
Area:629.777
Solvation:-3.34617
Coulombic:-35.2178
Bond Count [?]
All:29
Single:20
Double:9
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:399.941
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.18
LogP (Chemaxon):3.0

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