Chemical ID: 6141229

c1cc(sc1)C(=O)C2C(NC(=S)NC2(C(F)(F)F)O)c3ccc(cc3)F
Chemical ID:
6141229
Name [?]:
[6-(4-fluorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)methanone
SMILES [?]:
c1cc(sc1)C(=O)C2C(NC(=S)NC2(C(F)(F)F)O)c3ccc(cc3)F
InChi [?]:
InChI=1/C16H12F4N2O2S2/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(24,16(18,19)20)22-14(25)21-12/h1-7,11-12,24H,(H2,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,21,25,22,24,5,20,23,3,8,9,6,11,14,15,26,16,17,18,10,13,7,19,12,4/E:(3,4)(5,6)(18,19,20)/rA:26cCCCSCCOCCNCSNCCFFFOCCCCCCF/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;d11;s11;s8s13;s14;s15;s15;s15;s14;s9;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12F4N2O2S2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:3
ZAP Information [?]
Total:8.35784
Area:496.29
Solvation:-4.04942
Coulombic:-73.7513
Bond Count [?]
All:28
Single:21
Double:7
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:404.404
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:3.58
LogP (Chemaxon):3.84

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Descriptor Annotations

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