ChemDB: Chemical Search
Download
Chemical ID: 6175504
Chemical ID:
6175504
Name [?]:
1-benzyl-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-thiourea
SMILES [?]:
COCCN(Cc1ccccc1)C(=S)Nc2cccc(c2)OC
InChi [?]:
InChI=1/C18H22N2O2S/c1-21-12-11-20(14-15-7-4-3-5-8-15)18(23)19-16-9-6-10-17(13-16)22-2/h3-10,13H,11-12,14H2,1-2H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,23,10,9,11,18,8,12,17,19,4,3,21,6,7,16,20,13,15,5,2,22,14/E:(4,5)(7,8)/rA:23nCOCCNCCCCCCCCSNCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97413 |
Area: | 534.223 |
Solvation: | -4.38145 |
Coulombic: | -35.863 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 330.446 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.69 |
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 |
---|