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Chemical ID: 4190925
Chemical ID:
4190925
Name [?]:
1-[1-(4-methoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]-3-methyl-1-phenethyl-thiourea
SMILES [?]:
CNC(=S)N(CCc1ccccc1)C2CC(=O)N(C2=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H23N3O3S/c1-22-21(28)23(13-12-15-6-4-3-5-7-15)18-14-19(25)24(20(18)26)16-8-10-17(27-2)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,28)
InChi Info:
AuxInfo=1/1/N:1,28,11,10,12,9,13,22,26,23,25,7,6,15,8,21,24,14,16,19,3,2,5,18,17,20,27,4/E:(4,5)(6,7)(8,9)(10,11)/rA:28cCNCSNCCCCCCCCCCCONCOCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;s7;s8;d9;s10;d11;d8s12;s5;s14;s15;d16;s16;s14s18;d19;s18;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2976 |
Area: | 598.451 |
Solvation: | -4.66371 |
Coulombic: | -52.2564 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.94 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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