
 MLS000833548

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M  END

>  <Chemical Name>
MLS000833548

>  <PubChem CID>
2795668

>  <Formula>
C18H17F5N4S

>  <Molecular Weight>
416.414000

>  <IUPAC Name>
N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-1-carbothioamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN(C1)C(=S)NC2=C(C=C(C=C2)F)F)C3=NC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN(C1)C(=S)NC2=C(C=C(C=C2)F)F)C3=NC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H17F5N4S/c19-13-3-4-15(14(20)10-13)25-17(28)27-7-1-6-26(8-9-27)16-5-2-12(11-24-16)18(21,22)23/h2-5,10-11H,1,6-9H2,(H,25,28)

>  <InChI Key>
AGZFUQYIGOLWBU-UHFFFAOYSA-N

