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Chemical ID: 6175548
Chemical ID:
6175548
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2ccc3c(c2)OCO3)C(=S)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C24H24N2O4S/c1-27-20-8-3-17(4-9-20)14-26(15-18-5-12-22-23(13-18)30-16-29-22)24(31)25-19-6-10-21(28-2)11-7-19/h3-13H,14-16H2,1-2H3,(H,25,31)
InChi Info:
AuxInfo=1/1/N:1,31,5,7,13,25,29,4,8,26,28,14,17,9,11,19,6,12,24,3,27,15,16,21,23,10,2,30,20,18,22/E:(3,4)(6,7)(8,9)(10,11)/rA:31nCOCCCCCCCNCCCCCCCOCOCSNCCCCCCOC/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;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2334 |
Area: | 652.867 |
Solvation: | -6.08825 |
Coulombic: | -51.5351 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.26 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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