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Chemical ID: 4294985
Chemical ID:
4294985
Name [?]:
1-phenyl-3-[1-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrazol-3-yl]-thiourea
SMILES [?]:
c1ccc(cc1)NC(=S)NC2=NN(CC2)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C17H15F3N4S/c18-17(19,20)12-5-4-8-14(11-12)24-10-9-15(23-24)22-16(25)21-13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H2,21,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,19,3,5,17,15,14,21,20,4,16,11,8,22,23,24,25,7,10,12,13,9/E:(2,3)(6,7)(18,19,20)/rA:25nCCCCCCNCSNCNNCCCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;s13;s11s14;s13;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15F3N4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84381 |
Area: | 527.79 |
Solvation: | -3.35094 |
Coulombic: | -47.5998 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.389 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.36 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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