Chemical ID: 6141220

COc1ccc(cc1OC)C2C(C(NC(=S)N2)(C(F)(F)F)O)C(=O)c3cccs3
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

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Descriptor Annotations

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