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Chemical ID: 5805425
Chemical ID:
5805425
Name [?]:
1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenyl-thiourea
SMILES [?]:
COc1ccc(cc1OC)CN(Cc2ccc(cc2)F)C(=S)Nc3ccccc3
InChi [?]:
InChI=1/C23H23FN2O2S/c1-27-21-13-10-18(14-22(21)28-2)16-26(15-17-8-11-19(24)12-9-17)23(29)25-20-6-4-3-5-7-20/h3-14H,15-16H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,10,27,26,28,25,29,15,19,5,16,18,4,7,13,11,14,6,17,24,3,8,21,20,23,12,2,9,22/E:(4,5)(6,7)(8,9)(11,12)/rA:29nCOCCCCCCOCCNCCCCCCCFCSNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;d21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23FN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.25667 |
Area: | 615.432 |
Solvation: | -6.12913 |
Coulombic: | -39.7445 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.4 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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