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Chemical ID: 4318523
Chemical ID:
4318523
Name [?]:
1-[1-(4-ethoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
CCNC(=S)N(Cc1ccc(cc1)OC)C2CC(=O)N(C2=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C23H27N3O4S/c1-4-24-23(31)25(15-16-6-10-18(29-3)11-7-16)20-14-21(27)26(22(20)28)17-8-12-19(13-9-17)30-5-2/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,31)
InChi Info:
AuxInfo=1/1/N:1,31,15,2,30,9,13,24,28,10,12,25,27,17,7,8,23,11,26,16,18,21,4,3,6,20,19,22,14,29,5/E:(6,7)(8,9)(10,11)(12,13)/rA:31cCCNCSNCCCCCCCOCCCCONCOCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;s6;s16;s17;d18;s18;s16s20;d21;s20;s23;d24;s25;d26;d23s27;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.67167 |
Area: | 632.74 |
Solvation: | -6.14683 |
Coulombic: | -58.5009 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 441.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.55 |
LogP (Chemaxon): | 2.82 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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