Chemical ID: 6175017

c1cc(c(c(c1)Cl)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Br)Cl
Chemical ID:
6175017
Name [?]:
3-(4-bromophenyl)-1-[(2,6-dichlorophenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
c1cc(c(c(c1)Cl)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Br)Cl
InChi [?]:
InChI=1/C20H16BrCl2N3S/c21-15-6-8-16(9-7-15)25-20(27)26(12-14-3-2-10-24-11-14)13-17-18(22)4-1-5-19(17)23/h1-11H,12-13H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,13,12,2,6,22,24,21,25,14,16,10,8,11,23,20,4,3,5,17,26,27,7,15,19,9,18/E:(4,5)(6,7)(8,9)(18,19)(22,23)/rA:27nCCCCCCClCNCCCCCNCCSNCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16BrCl2N3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.5409
Area:575.659
Solvation:-1.85059
Coulombic:-27.6874
Bond Count [?]
All:29
Single:19
Double:10
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:481.237
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.46
LogP (Chemaxon):6.4

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