ChemDB: Chemical Search
Download
Chemical ID: 4195898
Chemical ID:
4195898
Name [?]:
3-(benzo[1,3]dioxol-5-ylmethyl)-1-(4-methoxyphenyl)-thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)NCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C16H16N2O3S/c1-19-13-5-3-12(4-6-13)18-16(22)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H2,17,18,22)
InChi Info:
AuxInfo=1/1/N:1,15,5,7,4,8,16,19,13,21,14,6,3,17,18,10,12,9,2,22,20,11/E:(3,4)(5,6)/rA:22nCOCCCCCCNCSNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72035 |
Area: | 516.161 |
Solvation: | -4.18366 |
Coulombic: | -48.4303 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 316.376 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.07 |
LogP (Chemaxon): | 3.29 |
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 |
---|