Chemical ID: 4294985

c1ccc(cc1)NC(=S)NC2=NN(CC2)c3cccc(c3)C(F)(F)F
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

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