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Chemical ID: 6318742
Chemical ID:
6318742
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)-thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C23H22N2O3S/c1-26-20-10-8-19(9-11-20)24-23(29)25(14-17-5-3-2-4-6-17)15-18-7-12-21-22(13-18)28-16-27-21/h2-13H,14-16H2,1H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,22,5,7,4,8,23,26,13,20,28,14,21,6,3,24,25,10,9,12,2,29,27,11/E:(3,4)(5,6)(8,9)(10,11)/rA:29nCOCCCCCCNCSNCCCCCCCCCCCCCCOCO/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;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7643 |
Area: | 616.239 |
Solvation: | -4.64165 |
Coulombic: | -45.3734 |
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
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Experimental Annotations
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Descriptor Annotations
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