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Chemical ID: 6175499
Chemical ID:
6175499
Name [?]:
1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C24H25FN2O3S/c1-28-21-6-4-5-20(14-21)26-24(31)27(15-17-7-10-19(25)11-8-17)16-18-9-12-22(29-2)23(13-18)30-3/h4-14H,15-16H2,1-3H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,31,29,5,6,4,15,19,23,16,18,24,27,8,13,21,14,22,17,7,3,25,26,10,20,9,12,2,30,28,11/E:(7,8)(10,11)/rA:31nCOCCCCCCNCSNCCCCCCCFCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25FN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.85252 |
Area: | 655.817 |
Solvation: | -7.54289 |
Coulombic: | -45.9526 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 440.531 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.31 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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