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Chemical ID: 6141222
Chemical ID:
6141222
Name [?]:
[4-hydroxy-6-(4-hydroxyphenyl)-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)O
InChi [?]:
InChI=1/C16H13F3N2O3S2/c17-16(18,19)15(24)11(13(23)10-2-1-7-26-10)12(20-14(25)21-15)8-3-5-9(22)6-4-8/h1-7,11-12,22,24H,(H2,20,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,21,25,22,24,5,20,23,3,8,9,6,11,14,15,16,17,18,10,13,26,7,19,12,4/E:(3,4)(5,6)(17,18,19)/rA:26cCCCSCCOCCNCSNCCFFFOCCCCCCO/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: | C16H13F3N2O3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.47857 |
Area: | 506.501 |
Solvation: | -4.18397 |
Coulombic: | -85.6908 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.413 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | 3.01 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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