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Chemical ID: 6175148
Chemical ID:
6175148
Name [?]:
3-(4-bromophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1OC)CN(Cc2ccc(cc2)F)C(=S)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C23H22BrFN2O2S/c1-28-21-12-5-17(13-22(21)29-2)15-27(14-16-3-8-19(25)9-4-16)23(30)26-20-10-6-18(24)7-11-20/h3-13H,14-15H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,10,15,19,5,26,28,16,18,25,29,4,7,13,11,14,6,27,17,24,3,8,21,30,20,23,12,2,9,22/E:(3,4)(6,7)(8,9)(10,11)/rA:30nCOCCCCCCOCCNCCCCCCCFCSNCCCCCCBr/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22BrFN2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0362 |
Area: | 646.175 |
Solvation: | -6.11822 |
Coulombic: | -39.4457 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 489.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.19 |
LogP (Chemaxon): | 6.31 |
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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