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Chemical ID: 6407056
Chemical ID:
6407056
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-1-benzyl-3-(4-ethoxyphenyl)-thiourea
SMILES [?]:
CCOc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H24N2O3S/c1-2-27-21-11-9-20(10-12-21)25-24(30)26(15-18-6-4-3-5-7-18)16-19-8-13-22-23(14-19)29-17-28-22/h3-14H,2,15-17H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,16,20,23,6,8,5,9,24,27,14,21,29,15,22,7,4,25,26,11,10,13,3,30,28,12/E:(4,5)(6,7)(9,10)(11,12)/rA:30nCCOCCCCCCNCSNCCCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.555 |
Area: | 644.712 |
Solvation: | -4.56279 |
Coulombic: | -45.6393 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 420.525 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.77 |
LogP (Chemaxon): | 5.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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