Chemical ID: 4190917

CCNC(=S)N(CCc1ccc(c(c1)OC)OC)C2CC(=O)N(C2=O)c3ccc(cc3)OC
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

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Experimental Annotations

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Descriptor Annotations

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