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Chemical ID: 4193268
Chemical ID:
4193268
Name [?]:
N-[[2-(trifluoromethyl)phenyl]thiocarbamoyl]furan-2-carboxamide
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)NC(=S)NC(=O)c2ccco2
InChi [?]:
InChI=1/C13H9F3N2O2S/c14-13(15,16)8-4-1-2-5-9(8)17-12(21)18-11(19)10-6-3-7-20-10/h1-7H,(H2,17,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,19,6,3,18,20,5,4,17,15,12,7,8,9,10,11,14,16,21,13/E:(14,15,16)/rA:21nCCCCCCCFFFNCSNCOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s12;s14;d15;s15;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9F3N2O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54196 |
Area: | 457.575 |
Solvation: | -2.89742 |
Coulombic: | -61.1995 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.284 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.07 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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