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Chemical ID: 6803367
Chemical ID:
6803367
Name [?]:
1-cyclohexyl-1-[(2-fluorophenyl)methyl]-3-(o-tolyl)thiourea
SMILES [?]:
Cc1ccccc1NC(=S)N(Cc2ccccc2F)C3CCCCC3
InChi [?]:
InChI=1/C21H25FN2S/c1-16-9-5-8-14-20(16)23-21(25)24(18-11-3-2-4-12-18)15-17-10-6-7-13-19(17)22/h5-10,13-14,18H,2-4,11-12,15H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,4,15,16,5,3,14,21,25,17,6,12,2,13,20,18,7,9,19,8,11,10/E:(3,4)(11,12)/rA:25nCCCCCCCNCSNCCCCCCCFCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s11;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25FN2S |
All Atoms: | 50 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1723 |
Area: | 520.164 |
Solvation: | -1.83181 |
Coulombic: | -27.0017 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.18 |
LogP (Chemaxon): | 5.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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