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Chemical ID: 6312872
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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