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Chemical ID: 4190942
Chemical ID:
4190942
Name [?]:
1-[1-(4-methoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methyl-thiourea
SMILES [?]:
CNC(=S)N(Cc1ccc(cc1)OC)C2CC(=O)N(C2=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H23N3O4S/c1-22-21(29)23(13-14-4-8-16(27-2)9-5-14)18-12-19(25)24(20(18)26)15-6-10-17(28-3)11-7-15/h4-11,18H,12-13H2,1-3H3,(H,22,29)
InChi Info:
AuxInfo=1/1/N:1,14,29,8,12,23,27,9,11,24,26,16,6,7,22,10,25,15,17,20,3,2,5,19,18,21,13,28,4/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCNCSNCCCCCCCOCCCCONCOCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s5;s15;s16;d17;s17;s15s19;d20;s19;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.54162 |
Area: | 593.805 |
Solvation: | -6.30349 |
Coulombic: | -57.9848 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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