Chemical ID: 6175171

CCOc1ccccc1NC(=S)N(Cc2cccnc2)Cc3c(cccc3Cl)F
Chemical ID:
6175171
Name [?]:
1-[(2-chloro-6-fluoro-phenyl)methyl]-3-(2-ethoxyphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)N(Cc2cccnc2)Cc3c(cccc3Cl)F
InChi [?]:
InChI=1/C22H21ClFN3OS/c1-2-28-21-11-4-3-10-20(21)26-22(29)27(14-16-7-6-12-25-13-16)15-17-18(23)8-5-9-19(17)24/h3-13H,2,14-15H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,25,17,16,26,24,8,5,18,20,14,21,15,22,27,23,9,4,11,28,29,19,10,13,3,12/rA:29nCCOCCCCCCNCSNCCCCCNCCCCCCCCClF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21ClFN3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.0221
Area:609.949
Solvation:-4.2266
Coulombic:-37.5082
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:429.939
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.54
LogP (Chemaxon):5.32

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