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Chemical ID: 4698494
Chemical ID:
4698494
Name [?]:
[4-chloro-3-(trifluoromethyl)phenyl]thiourea
SMILES [?]:
c1cc(c(cc1NC(=S)N)C(F)(F)F)Cl
InChi [?]:
InChI=1/C8H6ClF3N2S/c9-6-2-1-4(14-7(13)15)3-5(6)8(10,11)12/h1-3H,(H3,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,4,3,8,11,15,12,13,14,10,7,9/E:(10,11,12)/rA:15nCCCCCCNCSNCFFFCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s4;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6ClF3N2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.5529 |
Area: | 372.444 |
Solvation: | -1.7582 |
Coulombic: | -47.2394 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.661 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 2.77 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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