ChemDB: Chemical Search
Download
Chemical ID: 6175516
Chemical ID:
6175516
Name [?]:
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H23N3O2S/c1-26-20-9-5-17(6-10-20)15-25(16-18-4-3-13-23-14-18)22(28)24-19-7-11-21(27-2)12-8-19/h3-14H,15-16H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,28,14,13,5,7,22,26,4,8,23,25,15,17,9,11,6,12,21,3,24,18,16,20,10,2,27,19/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCOCCCCCCCNCCCCCNCCSNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s10;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2295 |
Area: | 614.36 |
Solvation: | -5.12945 |
Coulombic: | -39.4632 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 393.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.06 |
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 |
---|