ChemDB: Chemical Search
Download
Chemical ID: 6141220
Chemical ID:
6141220
Name [?]:
[6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)methanone
SMILES [?]:
COc1ccc(cc1OC)C2C(C(NC(=S)N2)(C(F)(F)F)O)C(=O)c3cccs3
InChi [?]:
InChI=1/C18H17F3N2O4S2/c1-26-10-6-5-9(8-11(10)27-2)14-13(15(24)12-4-3-7-29-12)17(25,18(19,20)21)23-16(28)22-14/h3-8,13-14,25H,1-2H3,(H2,22,23,28)
InChi Info:
AuxInfo=1/1/N:1,10,27,26,5,4,28,7,6,3,8,25,12,11,23,15,13,18,19,20,21,17,14,24,22,2,9,16,29/E:(19,20,21)/rA:29cCOCCCCCCOCCCCNCSNCFFFOCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s11s15;s13;s18;s18;s18;s13;s12;d23;s23;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F3N2O4S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.29033 |
Area: | 562.696 |
Solvation: | -6.77708 |
Coulombic: | -82.981 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.466 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.98 |
LogP (Chemaxon): | 3.2 |
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 |
---|