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Chemical ID: 6141229
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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