ChemDB: Chemical Search
Download
Chemical ID: 6318695
Chemical ID:
6318695
Name [?]:
1,1-dibenzyl-3-(4-methoxyphenyl)-thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccccc3
InChi [?]:
InChI=1/C22H22N2OS/c1-25-21-14-12-20(13-15-21)23-22(26)24(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,17,24,16,18,23,25,15,19,22,26,5,7,4,8,13,20,14,21,6,3,10,9,12,2,11/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/rA:26nCOCCCCCCNCSNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2622 |
Area: | 575.851 |
Solvation: | -3.13404 |
Coulombic: | -30.4676 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 362.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.59 |
LogP (Chemaxon): | 5.63 |
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 |
---|