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Chemical ID: 6141231
Chemical ID:
6141231
Name [?]:
[4-hydroxy-6-(2-thienyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)methanone
SMILES [?]:
c1cc(sc1)C2C(C(NC(=S)N2)(C(F)(F)F)O)C(=O)c3cccs3
InChi [?]:
InChI=1/C14H11F3N2O2S3/c15-14(16,17)13(21)9(11(20)8-4-2-6-24-8)10(18-12(22)19-13)7-3-1-5-23-7/h1-6,9-10,21H,(H2,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,22,2,21,5,23,3,20,7,6,18,10,8,13,14,15,16,12,9,19,17,11,4,24/E:(15,16,17)/rA:24cCCCSCCCCNCSNCFFFOCOCCCCS/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s6s10;s8;s13;s13;s13;s8;s7;d18;s18;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11F3N2O2S3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.85458 |
Area: | 495.676 |
Solvation: | -3.53733 |
Coulombic: | -69.7179 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.443 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.48 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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