Chemical ID: 6312872

c1cc(cc(c1)NC(=S)N(Cc2cccnc2)C3CCCC3)C(F)(F)F
Chemical ID:
6312872
Name [?]:
1-cyclopentyl-1-(3-pyridylmethyl)-3-[3-(trifluoromethyl)phenyl]-thiourea
SMILES [?]:
c1cc(cc(c1)NC(=S)N(Cc2cccnc2)C3CCCC3)C(F)(F)F
InChi [?]:
InChI=1/C19H20F3N3S/c20-19(21,22)15-6-3-7-16(11-15)24-18(26)25(17-8-1-2-9-17)13-14-5-4-10-23-12-14/h3-7,10-12,17H,1-2,8-9,13H2,(H,24,26)
InChi Info:
AuxInfo=1/1/N:20,21,1,14,13,2,6,19,22,15,4,17,11,12,3,5,18,8,23,24,25,26,16,7,10,9/E:(1,2)(8,9)(20,21,22)/rA:26nCCCCCCNCSNCCCCCNCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;s19;s20;s18s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20F3N3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.9305
Area:539.786
Solvation:-2.56419
Coulombic:-44.2124
Bond Count [?]
All:28
Single:21
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:379.444
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.9
LogP (Chemaxon):4.86

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Descriptor Annotations

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