Chemical ID: 3968336

c1ccc(c(c1)C2=NCC(=S)N(c3c2cc(cc3)Cl)CC(F)(F)F)F
Chemical ID:
3968336
Name [?]:
9-chloro-6-(2-fluorophenyl)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[5.4.0]undeca-5,7,9,11-tetraene-3-thione
SMILES [?]:
c1ccc(c(c1)C2=NCC(=S)N(c3c2cc(cc3)Cl)CC(F)(F)F)F
InChi [?]:
InChI=1/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,18,15,9,20,16,5,14,4,13,10,7,21,19,25,22,23,24,8,12,11/E:(20,21,22)/rA:25nCCCCCCCNCCSNCCCCCCClCCFFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s10;s12;s7s13;d14;s15;d16;d13s17;s16;s12;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11ClF4N2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.27917
Area:499.684
Solvation:-4.21294
Coulombic:-35.5049
Bond Count [?]
All:27
Single:19
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:386.795
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.56
LogP (Chemaxon):4.86

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Descriptor Annotations

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