ChemDB: Chemical Search
Download
Chemical ID: 6141215
Chemical ID:
6141215
Name [?]:
[4-hydroxy-6-phenyl-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)methanone
SMILES [?]:
c1ccc(cc1)C2C(C(NC(=S)N2)(C(F)(F)F)O)C(=O)c3cccs3
InChi [?]:
InChI=1/C16H13F3N2O2S2/c17-16(18,19)15(23)11(13(22)10-7-4-8-25-10)12(20-14(24)21-15)9-5-2-1-3-6-9/h1-8,11-12,23H,(H2,20,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,3,5,22,24,4,21,8,7,19,11,9,14,15,16,17,13,10,20,18,12,25/E:(2,3)(5,6)(17,18,19)/rA:25cCCCCCCCCCNCSNCFFFOCOCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s7s11;s9;s14;s14;s14;s9;s8;d19;s19;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13F3N2O2S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.95142 |
Area: | 488.688 |
Solvation: | -3.26579 |
Coulombic: | -70.6772 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.414 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.7 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|