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Chemical ID: 4190917
Chemical ID:
4190917
Name [?]:
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]-thiourea
SMILES [?]:
CCNC(=S)N(CCc1ccc(c(c1)OC)OC)C2CC(=O)N(C2=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C24H29N3O5S/c1-5-25-24(33)26(13-12-16-6-11-20(31-3)21(14-16)32-4)19-15-22(28)27(23(19)29)17-7-9-18(30-2)10-8-17/h6-11,14,19H,5,12-13,15H2,1-4H3,(H,25,33)
InChi Info:
AuxInfo=1/1/N:1,33,18,16,2,10,27,31,28,30,11,8,7,14,20,9,26,29,19,12,13,21,24,4,3,6,23,22,25,32,17,15,5/E:(7,8)(9,10)/rA:33cCCNCSNCCCCCCCCOCOCCCCONCOCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12;s17;s6;s19;s20;d21;s21;s19s23;d24;s23;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.82699 |
Area: | 679.645 |
Solvation: | -8.16413 |
Coulombic: | -64.8991 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 471.57 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.93 |
LogP (Chemaxon): | 2.47 |
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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