Chemical ID: 6145595

CCOC(=O)C1C(NC(=S)NC1(C(F)(F)F)O)c2ccc(cc2)C
Chemical ID:
6145595
Name [?]:
ethyl 4-hydroxy-6-(p-tolyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1C(NC(=S)NC1(C(F)(F)F)O)c2ccc(cc2)C
InChi [?]:
InChI=1/C15H17F3N2O3S/c1-3-23-12(21)10-11(9-6-4-8(2)5-7-9)19-13(24)20-14(10,22)15(16,17)18/h4-7,10-11,22H,3H2,1-2H3,(H2,19,20,24)
InChi Info:
AuxInfo=1/1/N:1,24,2,20,22,19,23,21,18,6,7,4,9,12,13,14,15,16,8,11,5,17,3,10/E:(4,5)(6,7)(16,17,18)/rA:24cCCOCOCCNCSNCCFFFOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;s6s11;s12;s13;s13;s13;s12;s7;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17F3N2O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:3
ZAP Information [?]
Total:9.1658
Area:498.521
Solvation:-3.29723
Coulombic:-79.7358
Bond Count [?]
All:25
Single:20
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:362.368
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.63
LogP (Chemaxon):3.61

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue