Chemical ID: 4190942

CNC(=S)N(Cc1ccc(cc1)OC)C2CC(=O)N(C2=O)c3ccc(cc3)OC
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

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Descriptor Annotations

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