ChemDB: Chemical Search
Download
Chemical ID: 6316455
Chemical ID:
6316455
Name [?]:
3-(4-chloro-3-methyl-phenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
CCc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(c(c3)C)Cl
InChi [?]:
InChI=1/C24H32ClN3OS/c1-3-20-5-7-21(8-6-20)18-28(12-4-11-27-13-15-29-16-14-27)24(30)26-22-9-10-23(25)19(2)17-22/h5-10,17H,3-4,11-16,18H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,29,2,12,4,8,5,7,24,25,13,11,15,19,16,18,28,9,27,3,6,23,26,20,30,22,14,10,17,21/E:(5,6)(7,8)(13,14)(15,16)/rA:30nCCCCCCCCCNCCCNCCOCCCSNCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s10;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32ClN3OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1058 |
Area: | 698.637 |
Solvation: | -3.36009 |
Coulombic: | -35.2834 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.049 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.52 |
LogP (Chemaxon): | 5.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|