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Chemical ID: 6145595
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
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Experimental Annotations
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Descriptor Annotations
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