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Chemical ID: 6523538
Chemical ID:
6523538
Name [?]:
3-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-thiourea
SMILES [?]:
c1cc(ccc1C(F)(F)F)NC(=S)NC2CCCCC2
InChi [?]:
InChI=1/C14H17F3N2S/c15-14(16,17)10-6-8-12(9-7-10)19-13(20)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:18,17,19,16,20,1,5,2,4,6,15,3,12,7,8,9,10,14,11,13/E:(2,3)(4,5)(6,7)(8,9)(15,16,17)/rA:20nCCCCCCCFFFNCSNCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s3;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17F3N2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9112 |
Area: | 460.99 |
Solvation: | -1.61355 |
Coulombic: | -44.678 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.359 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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