Chemical ID: 6145598

CCOC(=O)C1C(NC(=S)NC1(C(F)(F)F)O)c2cccc(c2)O
Chemical ID:
6145598
Name [?]:
ethyl 4-hydroxy-6-(3-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1C(NC(=S)NC1(C(F)(F)F)O)c2cccc(c2)O
InChi [?]:
InChI=1/C14H15F3N2O4S/c1-2-23-11(21)9-10(7-4-3-5-8(20)6-7)18-12(24)19-13(9,22)14(15,16)17/h3-6,9-10,20,22H,2H2,1H3,(H2,18,19,24)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,21,23,18,22,6,7,4,9,12,13,14,15,16,8,11,24,5,17,3,10/E:(15,16,17)/rA:24cCCOCOCCNCSNCCFFFOCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;s6s11;s12;s13;s13;s13;s12;s7;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15F3N2O4S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:3
ZAP Information [?]
Total:8.13877
Area:492.574
Solvation:-4.17559
Coulombic:-94.9531
Bond Count [?]
All:25
Single:20
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:364.341
H-Bond Donors:4
H-Bond Acceptors:6
XLogP:2.79
LogP (Chemaxon):2.86

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Descriptor Annotations

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