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Chemical ID: 6803426
Chemical ID:
6803426
Name [?]:
1-cyclohexyl-1-[(4-fluorophenyl)methyl]-3-(o-tolyl)thiourea
SMILES [?]:
Cc1ccccc1NC(=S)N(Cc2ccc(cc2)F)C3CCCCC3
InChi [?]:
InChI=1/C21H25FN2S/c1-16-7-5-6-10-20(16)23-21(25)24(19-8-3-2-4-9-19)15-17-11-13-18(22)14-12-17/h5-7,10-14,19H,2-4,8-9,15H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,4,5,3,21,25,6,14,18,15,17,12,2,13,16,20,7,9,19,8,11,10/E:(3,4)(8,9)(11,12)(13,14)/rA:25nCCCCCCCNCSNCCCCCCCFCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;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: | 11.1039 |
Area: | 527.006 |
Solvation: | -2.0712 |
Coulombic: | -26.5567 |
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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