Chemical ID: 6291984

COc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc(c(c3)OC)OC
Chemical ID:
6291984
Name [?]:
3-(2,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILES [?]:
COc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C25H27FN2O4S/c1-29-20-10-11-21(23(14-20)31-3)27-25(33)28(15-17-5-8-19(26)9-6-17)16-18-7-12-22(30-2)24(13-18)32-4/h5-14H,15-16H2,1-4H3,(H,27,33)
InChi Info:
AuxInfo=1/1/N:1,33,10,31,17,21,25,18,20,4,5,26,29,8,15,23,16,24,19,3,6,27,7,28,12,22,11,14,2,32,9,30,13/E:(5,6)(8,9)/rA:33nCOCCCCCCOCNCSNCCCCCCCFCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27FN2O4S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:8.75727
Area:691.033
Solvation:-8.51856
Coulombic:-52.9509
Bond Count [?]
All:35
Single:25
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:470.557
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.23
LogP (Chemaxon):5.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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