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Chemical ID: 6320219
Chemical ID:
6320219
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-benzyl-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2ccccc2)C(=S)Nc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C23H22N2O3S/c1-26-20-10-7-18(8-11-20)15-25(14-17-5-3-2-4-6-17)23(29)24-19-9-12-21-22(13-19)28-16-27-21/h2-13H,14-16H2,1H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,5,7,22,4,8,23,26,11,9,28,12,6,21,3,24,25,18,20,10,2,29,27,19/E:(3,4)(5,6)(7,8)(10,11)/rA:29nCOCCCCCCCNCCCCCCCCSNCCCCCCOCO/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;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6578 |
Area: | 612.754 |
Solvation: | -4.66105 |
Coulombic: | -45.3087 |
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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