ChemDB: Chemical Search
Download
Chemical ID: 6320262
Chemical ID:
6320262
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-3-phenyl-thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2ccc3c(c2)OCO3)C(=S)Nc4ccccc4
InChi [?]:
InChI=1/C23H22N2O3S/c1-26-20-10-7-17(8-11-20)14-25(23(29)24-19-5-3-2-4-6-19)15-18-9-12-21-22(13-18)28-16-27-21/h2-13H,14-16H2,1H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,25,29,5,7,13,4,8,14,17,9,11,19,6,12,24,3,15,16,21,23,10,2,20,18,22/E:(3,4)(5,6)(7,8)(10,11)/rA:29nCOCCCCCCCNCCCCCCCOCOCSNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;d21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5992 |
Area: | 614.469 |
Solvation: | -4.76248 |
Coulombic: | -45.4072 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.31 |
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 |
---|