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Chemical ID: 6175209
Chemical ID:
6175209
Name [?]:
1-[(2-chloro-6-fluoro-phenyl)methyl]-3-(2-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)N(Cc2ccc(cc2)OC)Cc3c(cccc3Cl)F
InChi [?]:
InChI=1/C24H24ClFN2O2S/c1-3-30-23-10-5-4-9-22(23)27-24(31)28(15-17-11-13-18(29-2)14-12-17)16-19-20(25)7-6-8-21(19)26/h4-14H,3,15-16H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,22,2,7,6,27,28,26,8,5,16,20,17,19,14,23,15,18,24,29,25,9,4,11,30,31,10,13,21,3,12/E:(11,12)(13,14)/rA:31nCCOCCCCCCNCSNCCCCCCCOCCCCCCCCClF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;s24;d25;s26;d27;d24s28;s29;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24ClFN2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1158 |
Area: | 651.083 |
Solvation: | -5.16129 |
Coulombic: | -40.8356 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.977 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.71 |
LogP (Chemaxon): | 6.38 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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