Chemical ID: 3958114

c1ccc(c(c1)NC(=O)CSc2nccc(n2)c3ccc(cc3)F)Br
Chemical ID:
3958114
Name [?]:
N-(2-bromophenyl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanyl-acetamide
SMILES [?]:
c1ccc(c(c1)NC(=O)CSc2nccc(n2)c3ccc(cc3)F)Br
InChi [?]:
InChI=1/C18H13BrFN3OS/c19-14-3-1-2-4-16(14)22-17(24)11-25-18-21-10-9-15(23-18)12-5-7-13(20)8-6-12/h1-10H,11H2,(H,22,24)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,19,23,20,22,15,14,10,18,21,4,16,5,8,12,25,24,13,7,17,9,11/E:(5,6)(7,8)/rA:25nCCCCCCNCOCSCNCCCNCCCCCCFBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;d19;s20;d21;d18s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13BrFN3OS
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.5733
Area:573.974
Solvation:-3.77608
Coulombic:-36.9198
Bond Count [?]
All:27
Single:17
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:418.284
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.02
LogP (Chemaxon):4.37

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