ChemDB: Chemical Search
Download
Chemical ID: 6312727
Chemical ID:
6312727
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-3-(2-chloro-5-methyl-phenyl)-1-(1-cyclohex-3-enylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(Cc2ccc3c(c2)OCO3)CC4CCC=CC4)Cl
InChi [?]:
InChI=1/C23H25ClN2O2S/c1-16-7-9-19(24)20(11-16)25-23(29)26(13-17-5-3-2-4-6-17)14-18-8-10-21-22(12-18)28-15-27-21/h2-3,7-12,17H,4-6,13-15H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,26,27,25,28,24,3,14,4,15,7,18,22,12,20,2,23,13,5,6,16,17,9,29,8,11,21,19,10/rA:29cCCCCCCCNCSNCCCCCCCOCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s11;s22;s23;s24;s25;d26;s23s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25ClN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7051 |
Area: | 625.833 |
Solvation: | -2.94078 |
Coulombic: | -39.6231 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 428.976 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.71 |
LogP (Chemaxon): | 5.76 |
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 |
---|