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Chemical ID: 6291984
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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