Chemical ID: 4190925

CNC(=S)N(CCc1ccccc1)C2CC(=O)N(C2=O)c3ccc(cc3)OC
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

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Descriptor Annotations

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