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Chemical ID: 6175320
Chemical ID:
6175320
Name [?]:
1-benzyl-1-[(4-ethylphenyl)methyl]-3-(3-methoxyphenyl)-thiourea
SMILES [?]:
CCc1ccc(cc1)CN(Cc2ccccc2)C(=S)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C24H26N2OS/c1-3-19-12-14-21(15-13-19)18-26(17-20-8-5-4-6-9-20)24(28)25-22-10-7-11-23(16-22)27-2/h4-16H,3,17-18H2,1-2H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,28,2,15,14,16,23,13,17,22,24,4,8,5,7,26,11,9,3,12,6,21,25,18,20,10,27,19/E:(5,6)(8,9)(12,13)(14,15)/rA:28nCCCCCCCCCNCCCCCCCCSNCCCCCCOC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3925 |
Area: | 620.352 |
Solvation: | -3.1163 |
Coulombic: | -30.7056 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 390.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.49 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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