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Chemical ID: 6141230
Chemical ID:
6141230
Name [?]:
[4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-hexahydropyrimidin-5-yl]-(2-thienyl)methanone
SMILES [?]:
c1ccc(c(c1)C2C(C(NC(=S)N2)(C(F)(F)F)O)C(=O)c3cccs3)C(F)(F)F
InChi [?]:
InChI=1/C17H12F6N2O2S2/c18-16(19,20)9-5-2-1-4-8(9)12-11(13(26)10-6-3-7-29-10)15(27,17(21,22)23)25-14(28)24-12/h1-7,11-12,27H,(H2,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,23,6,3,22,24,5,4,21,8,7,19,11,9,26,14,27,28,29,15,16,17,13,10,20,18,12,25/E:(18,19,20)(21,22,23)/rA:29cCCCCCCCCCNCSNCFFFOCOCCCCSCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;d11;s7s11;s9;s14;s14;s14;s9;s8;d19;s19;d21;s22;d23;s21s24;s4;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12F6N2O2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.38042 |
Area: | 512.108 |
Solvation: | -3.42228 |
Coulombic: | -89.1976 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 454.412 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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